6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

C26H29N5OS — CID 137179191

IUPAC6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)s1
InChIInChI=1S/C26H29N5OS/c1-4-19-9-10-22(33-19)20-15-21(27-25(32)23(20)24-28-30-31-29-24)18-7-5-16(6-8-18)17-11-13-26(2,3)14-12-17/h5-10,15,17H,4,11-14H2,1-3H3,(H,27,32)(H,28,29,30,31)
InChIKeyKRNSNXNYCXBKSY-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.20
Rot. Bonds5

About 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 137179191) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID137179191
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)s1
InChIInChI=1S/C26H29N5OS/c1-4-19-9-10-22(33-19)20-15-21(27-25(32)23(20)24-28-30-31-29-24)18-7-5-16(6-8-18)17-11-13-26(2,3)14-12-17/h5-10,15,17H,4,11-14H2,1-3H3,(H,27,32)(H,28,29,30,31)
InChIKeyKRNSNXNYCXBKSY-UHFFFAOYSA-N
XLogP6.20
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 137179191) is 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is CCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)s1.
What is the InChIKey of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is KRNSNXNYCXBKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-4-19-9-10-22(33-19)20-15-21(27-25(32)23(20)24-28-30-31-29-24)18-7-5-16(6-8-18)17-11-13-26(2,3)14-12-17/h5-10,15,17H,4,11-14H2,1-3H3,(H,27,32)(H,28,29,30,31).
What are the key properties of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 459.62 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137179191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).