N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane

C25H34N6O2S2 — CID 160582992

IUPACN-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane
SMILESC.CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)c2ccc(S)s2)CC1
InChIInChI=1S/C24H30N6O2S2.CH4/c1-24(2,3)17-8-10-18(11-9-17)30(22(32)19-12-13-20(33)34-19)14-15-4-6-16(7-5-15)21(31)25-23-26-28-29-27-23;/h4-7,12-13,17-18,33H,8-11,14H2,1-3H3,(H2,25,26,27,28,29,31);1H4
InChIKeyRCAITYATUDUQBR-UHFFFAOYSA-N
MW514.72 g/mol
LogP5.69
Rot. Bonds6

About N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane

N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane (PubChem CID 160582992) has the molecular formula C25H34N6O2S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane
PubChem CID160582992
Molecular FormulaC25H34N6O2S2
Molecular Weight514.72 g/mol
Exact Mass514.22
IUPAC NameN-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane
SMILESC.CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)c2ccc(S)s2)CC1
InChIInChI=1S/C24H30N6O2S2.CH4/c1-24(2,3)17-8-10-18(11-9-17)30(22(32)19-12-13-20(33)34-19)14-15-4-6-16(7-5-15)21(31)25-23-26-28-29-27-23;/h4-7,12-13,17-18,33H,8-11,14H2,1-3H3,(H2,25,26,27,28,29,31);1H4
InChIKeyRCAITYATUDUQBR-UHFFFAOYSA-N
XLogP5.69
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68910432
4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549911
4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549808
4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550051
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
CID 157065269
4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550059
4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 59123093
4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 163601745
N-cyclopropyl-5-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 33351813
4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 44561439
4-[[(4-tert-butylcyclohexyl)-[(3,5-dibromophenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid;4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-cyclohexyl-N-[(3,5-dimethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 158825300

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane?
The IUPAC name of N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane (CID 160582992) is N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane is C.CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)c2ccc(S)s2)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane?
The InChIKey is RCAITYATUDUQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S2.CH4/c1-24(2,3)17-8-10-18(11-9-17)30(22(32)19-12-13-20(33)34-19)14-15-4-6-16(7-5-15)21(31)25-23-26-28-29-27-23;/h4-7,12-13,17-18,33H,8-11,14H2,1-3H3,(H2,25,26,27,28,29,31);1H4.
What are the key properties of N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane?
N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane has a molecular weight of 514.72 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane is sourced from PubChem (CID 160582992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).