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Chemical ID: 6033411

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

Chemical ID:

6033411

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C22H27FN4O3S/c1-2-3-4-11-24-19(28)12-17-14-31-22(25-17)26-20(29)13-27(18-9-10-18)21(30)15-5-7-16(23)8-6-15/h5-8,14,18H,2-4,9-13H2,1H3,(H,24,28)(H,25,26,29)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,26,30,27,29,21,22,5,9,18,11,25,28,10,20,7,16,23,13,31,6,14,15,19,8,17,24,12/E:(5,6)(7,8)(9,10)/rA:31nCCCCCNCOCCCSCNNCOCNCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;s19;s20;s20s21;s19;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇FN₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1351
Area:	690.846
Solvation:	-6.13609
Coulombic:	-65.6495

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	446.539
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.04
LogP (Chemaxon):	3.08

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