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Chemical ID: 6032013

c1cc(cc(c1)Cl)CN(Cc2ccc(cc2)F)Cc3nc(cs3)C(=O)NCCN4CCOCC4

Chemical ID:

6032013

Name [?]:

2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholinoethyl)thiazole-4-carboxamide

SMILES [?]:

c1cc(cc(c1)Cl)CN(Cc2ccc(cc2)F)Cc3nc(cs3)C(=O)NCCN4CCOCC4

InChi [?]:

InChI=1/C25H28ClFN4O2S/c26-21-3-1-2-20(14-21)16-31(15-19-4-6-22(27)7-5-19)17-24-29-23(18-34-24)25(32)28-8-9-30-10-12-33-13-11-30/h1-7,14,18H,8-13,15-17H2,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,12,16,13,15,27,28,30,34,31,33,4,10,8,18,22,11,3,5,14,21,19,24,7,17,26,20,29,9,25,32,23/E:(4,5)(6,7)(10,11)(12,13)/rA:34cCCCCCCClCNCCCCCCCFCCNCCSCONCCNCCOCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s21;d24;s24;s26;s27;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈ClFN₄O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6587
Area:	762.126
Solvation:	-5.39442
Coulombic:	-52.5281

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	503.033
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.36
LogP (Chemaxon):	3.69

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value