4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide

C42H30F6N6O2S2 — CID 166823051

IUPAC4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide
SMILESCc1ncsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3sc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)nc3C)cc12
InChIInChI=1S/C42H30F6N6O2S2/c1-23-37(57-22-49-23)38(55)51-33-21-54(19-26-9-14-29(15-10-26)42(46,47)48)35-16-11-27(17-31(33)35)36-24(2)50-40(58-36)39(56)52-32-20-53(34-6-4-3-5-30(32)34)18-25-7-12-28(13-8-25)41(43,44)45/h3-17,20-22H,18-19H2,1-2H3,(H,51,55)(H,52,56)
InChIKeyZBPFHRWPRYLYLX-UHFFFAOYSA-N
MW828.86 g/mol
LogP11.43
Rot. Bonds9

About 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide

4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 166823051) has the molecular formula C42H30F6N6O2S2 and a molecular weight of 828.86 g/mol. Its IUPAC name is 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID166823051
Molecular FormulaC42H30F6N6O2S2
Molecular Weight828.86 g/mol
Exact Mass828.18
IUPAC Name4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide
SMILESCc1ncsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3sc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)nc3C)cc12
InChIInChI=1S/C42H30F6N6O2S2/c1-23-37(57-22-49-23)38(55)51-33-21-54(19-26-9-14-29(15-10-26)42(46,47)48)35-16-11-27(17-31(33)35)36-24(2)50-40(58-36)39(56)52-32-20-53(34-6-4-3-5-30(32)34)18-25-7-12-28(13-8-25)41(43,44)45/h3-17,20-22H,18-19H2,1-2H3,(H,51,55)(H,52,56)
InChIKeyZBPFHRWPRYLYLX-UHFFFAOYSA-N
XLogP11.43
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.86
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

N-[[3-[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1-methylindole-3-carboxamide
CID 44609594
N-[[3-[5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1-methylindole-3-carboxamide
CID 67262638
(2S,4R)-1-[2-[3-acetyl-5-[(Z)-1-methyliminobut-2-en-2-yl]indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide
CID 118334316
N-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 118335337
N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide
CID 118335515
5-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-4-carboxamide
CID 118335516
4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide
CID 118335556
4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide
CID 118335562
4-methyl-N-[1-[[6-(trifluoromethyl)pyridin-3-yl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide
CID 118335606
N-[5-cyano-1-[[6-(trifluoromethyl)pyridin-3-yl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 118335611
4-methyl-N-[5-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-1,3-thiazole-5-carboxamide
CID 118463406
(2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide
CID 123553359

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide (CID 166823051) is 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide is Cc1ncsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3sc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)nc3C)cc12.
What is the InChIKey of 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is ZBPFHRWPRYLYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F6N6O2S2/c1-23-37(57-22-49-23)38(55)51-33-21-54(19-26-9-14-29(15-10-26)42(46,47)48)35-16-11-27(17-31(33)35)36-24(2)50-40(58-36)39(56)52-32-20-53(34-6-4-3-5-30(32)34)18-25-7-12-28(13-8-25)41(43,44)45/h3-17,20-22H,18-19H2,1-2H3,(H,51,55)(H,52,56).
What are the key properties of 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide?
4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 828.86 g/mol, XLogP of 11.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 166823051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).