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Chemical ID: 5405135

Cc1ccc(cc1NC(=O)c2ccccc2)NC(=O)CSc3nnnn3c4ccccc4OC

Chemical ID:

5405135

Name [?]:

N-[5-[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino-2-methyl-phenyl]benzamide

SMILES [?]:

Cc1ccc(cc1NC(=O)c2ccccc2)NC(=O)CSc3nnnn3c4ccccc4OC

InChi [?]:

InChI=1/C24H22N6O3S/c1-16-12-13-18(14-19(16)26-23(32)17-8-4-3-5-9-17)25-22(31)15-34-24-27-28-29-30(24)20-10-6-7-11-21(20)33-2/h3-14H,15H2,1-2H3,(H,25,31)(H,26,32)

InChi Info:

AuxInfo=1/1/N:1,34,14,13,15,29,30,12,16,28,31,3,4,6,20,2,11,5,7,27,32,18,9,22,17,8,23,24,25,26,19,10,33,21/E:(4,5)(8,9)/rA:34nCCCCCCCNCOCCCCCCNCOCSCNNNNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s5;s17;d18;s18;s20;s21;d22;s23;d24;s22s25;s26;s27;d28;s29;d30;d27s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₆O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7501
Area:	721.576
Solvation:	-5.28925
Coulombic:	-56.2279

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	474.536
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.92
LogP (Chemaxon):	3.87

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