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Chemical ID: 6033744

CCCNC(=O)Cc1csc(n1)NC(=O)CN(CCOC)C(=O)c2ccc(cc2)Cl

Chemical ID:

6033744

Name [?]:

4-chloro-N-(2-methoxyethyl)-N-[[4-(propylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide

SMILES [?]:

CCCNC(=O)Cc1csc(n1)NC(=O)CN(CCOC)C(=O)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C20H25ClN4O4S/c1-3-8-22-17(26)11-16-13-30-20(23-16)24-18(27)12-25(9-10-29-2)19(28)14-4-6-15(21)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,22,26)(H,23,24,27)

InChi Info:

AuxInfo=1/1/N:1,21,2,25,29,26,28,3,18,19,7,16,9,24,27,8,5,14,22,11,30,4,12,13,17,6,15,23,20,10/E:(4,5)(6,7)/rA:30nCCCNCOCCCSCNNCOCNCCOCCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;s17;s18;s19;s20;s17;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅ClN₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.88676
Area:	702.239
Solvation:	-7.66921
Coulombic:	-68.8509

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	452.956
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.63
LogP (Chemaxon):	2.11

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