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Chemical ID: 5885359

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)Nc3ccc(cc3)SC

Chemical ID:

5885359

Name [?]:

2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide

SMILES [?]:

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)Nc3ccc(cc3)SC

InChi [?]:

InChI=1/C27H35N5O3S/c1-19-8-7-9-21(16-19)32-24(17-23(30-32)27(2,3)4)29-25(33)18-31(14-15-35-5)26(34)28-20-10-12-22(36-6)13-11-20/h7-13,16-17H,14-15,18H2,1-6H3,(H,28,34)(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,14,15,16,25,36,4,3,5,30,34,31,33,22,23,7,10,20,2,29,6,32,11,9,18,26,13,28,17,12,21,8,19,27,24,35/E:(2,3,4)(10,11)(12,13)/rA:36nCCCCCCCNCCCNCCCCNCOCNCCOCCONCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s21;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₅O₃S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1236
Area:	792.518
Solvation:	-5.68932
Coulombic:	-64.6357

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	509.665
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.31
LogP (Chemaxon):	5.56

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value