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Chemical ID: 6033369

CCCCNC(=O)Cc1csc(n1)NC(=O)CN(C2CC2)C(=O)c3ccc(cc3)F

Chemical ID:

6033369

Name [?]:

N-[[4-(butylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-N-cyclopropyl-4-fluoro-benzamide

SMILES [?]:

CCCCNC(=O)Cc1csc(n1)NC(=O)CN(C2CC2)C(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C21H25FN4O3S/c1-2-3-10-23-18(27)11-16-13-30-21(24-16)25-19(28)12-26(17-8-9-17)20(29)14-4-6-15(22)7-5-14/h4-7,13,17H,2-3,8-12H2,1H3,(H,23,27)(H,24,25,28)

InChi Info:

AuxInfo=1/1/N:1,2,3,25,29,26,28,20,21,4,8,17,10,24,27,9,19,6,15,22,12,30,5,13,14,18,7,16,23,11/E:(4,5)(6,7)(8,9)/rA:30nCCCCNCOCCCSCNNCOCNCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;s18;s19;s19s20;s18;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅FN₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5244
Area:	664.982
Solvation:	-6.10012
Coulombic:	-65.3441

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	432.513
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.47
LogP (Chemaxon):	2.69

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