4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C32H31N7O2S — CID 23549966

IUPAC4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cccc(-c3ccsc3)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H31N7O2S/c40-30(34-31-35-37-38-36-31)25-11-9-22(10-12-25)20-39(29-15-13-24(14-16-29)23-5-2-1-3-6-23)32(41)33-28-8-4-7-26(19-28)27-17-18-42-21-27/h4,7-19,21,23H,1-3,5-6,20H2,(H,33,41)(H2,34,35,36,37,38,40)
InChIKeyPJTZNIAQJDXSIA-UHFFFAOYSA-N
MW577.71 g/mol
LogP7.47
Rot. Bonds8

About 4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549966) has the molecular formula C32H31N7O2S and a molecular weight of 577.71 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549966
Molecular FormulaC32H31N7O2S
Molecular Weight577.71 g/mol
Exact Mass577.23
IUPAC Name4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cccc(-c3ccsc3)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H31N7O2S/c40-30(34-31-35-37-38-36-31)25-11-9-22(10-12-25)20-39(29-15-13-24(14-16-29)23-5-2-1-3-6-23)32(41)33-28-8-4-7-26(19-28)27-17-18-42-21-27/h4,7-19,21,23H,1-3,5-6,20H2,(H,33,41)(H2,34,35,36,37,38,40)
InChIKeyPJTZNIAQJDXSIA-UHFFFAOYSA-N
XLogP7.47
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549966) is 4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cccc(-c3ccsc3)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is PJTZNIAQJDXSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2S/c40-30(34-31-35-37-38-36-31)25-11-9-22(10-12-25)20-39(29-15-13-24(14-16-29)23-5-2-1-3-6-23)32(41)33-28-8-4-7-26(19-28)27-17-18-42-21-27/h4,7-19,21,23H,1-3,5-6,20H2,(H,33,41)(H2,34,35,36,37,38,40).
What are the key properties of 4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 577.71 g/mol, XLogP of 7.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).