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Chemical ID: 3988366

CCCCC(c1nc(cs1)C(=O)NC(c2ccccc2)c3ccc(cc3)Cl)N

Chemical ID:

3988366

Name [?]:

2-(1-aminopentyl)-N-[(4-chlorophenyl)-phenyl-methyl]-thiazole-4-carboxamide

SMILES [?]:

CCCCC(c1nc(cs1)C(=O)NC(c2ccccc2)c3ccc(cc3)Cl)N

InChi [?]:

InChI=1/C22H24ClN3OS/c1-2-3-9-18(24)22-25-19(14-28-22)21(27)26-20(15-7-5-4-6-8-15)16-10-12-17(23)13-11-16/h4-8,10-14,18,20H,2-3,9,24H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,2,3,18,17,19,16,20,4,22,26,23,25,9,15,21,24,5,8,14,11,6,27,28,7,13,12,10/E:(5,6)(7,8)(10,11)(12,13)/rA:28cCCCCCCNCCSCONCCCCCCCCCCCCCClN/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s8;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s14;s21;d22;s23;d24;d21s25;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄ClN₃OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	14.5643
Area:	670.779
Solvation:	-2.20523
Coulombic:	-45.6409

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	413.964
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	5.01
LogP (Chemaxon):	5.01

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