5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide

C21H22N8O — CID 24758024

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(Cc3nn[nH]n3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C21H22N8O/c1-21(2)7-5-14(6-8-21)16-9-13(10-18-26-28-29-27-18)3-4-17(16)25-20(30)19-23-12-15(11-22)24-19/h3-5,9,12H,6-8,10H2,1-2H3,(H,23,24)(H,25,30)(H,26,27,28,29)
InChIKeyFEOSKVNHDZDGCV-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.23
Rot. Bonds5

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24758024) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24758024
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(Cc3nn[nH]n3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C21H22N8O/c1-21(2)7-5-14(6-8-21)16-9-13(10-18-26-28-29-27-18)3-4-17(16)25-20(30)19-23-12-15(11-22)24-19/h3-5,9,12H,6-8,10H2,1-2H3,(H,23,24)(H,25,30)(H,26,27,28,29)
InChIKeyFEOSKVNHDZDGCV-UHFFFAOYSA-N
XLogP3.23
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide (CID 24758024) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(Cc3nn[nH]n3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is FEOSKVNHDZDGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-21(2)7-5-14(6-8-21)16-9-13(10-18-26-28-29-27-18)3-4-17(16)25-20(30)19-23-12-15(11-22)24-19/h3-5,9,12H,6-8,10H2,1-2H3,(H,23,24)(H,25,30)(H,26,27,28,29).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24758024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).