4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C27H29N7O2S — CID 23549819

IUPAC4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCSc1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H29N7O2S/c1-27(2,3)20-12-14-22(15-13-20)34(26(36)28-21-6-5-7-23(16-21)37-4)17-18-8-10-19(11-9-18)24(35)29-25-30-32-33-31-25/h5-16H,17H2,1-4H3,(H,28,36)(H2,29,30,31,32,33,35)
InChIKeyYFMSSIYACQKMSU-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.71
Rot. Bonds7

About 4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549819) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is 4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549819
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC Name4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCSc1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H29N7O2S/c1-27(2,3)20-12-14-22(15-13-20)34(26(36)28-21-6-5-7-23(16-21)37-4)17-18-8-10-19(11-9-18)24(35)29-25-30-32-33-31-25/h5-16H,17H2,1-4H3,(H,28,36)(H2,29,30,31,32,33,35)
InChIKeyYFMSSIYACQKMSU-UHFFFAOYSA-N
XLogP5.71
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]-N,N-dimethylbenzamide
CID 22502345
4-[[4-tert-butyl-N-[(3-phenylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549831
(2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate
CID 18346946
4-[[4-cyclohexyl-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550001
4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549809
4-[[4-cyclohexyl-N-[[3-(cyclopropylmethylsulfonyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549976
4-[(4-tert-butylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide;hydrochloride
CID 22501762
4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549966
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501846
4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550013
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685

Frequently Asked Questions

What is the IUPAC name of 4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549819) is 4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CSc1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is YFMSSIYACQKMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-27(2,3)20-12-14-22(15-13-20)34(26(36)28-21-6-5-7-23(16-21)37-4)17-18-8-10-19(11-9-18)24(35)29-25-30-32-33-31-25/h5-16H,17H2,1-4H3,(H,28,36)(H2,29,30,31,32,33,35).
What are the key properties of 4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 515.64 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).