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

C25H28N8O2 — CID 24874690

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(c4nn[nH]n4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H28N8O2/c1-24(2)7-5-16(6-8-24)19-13-17(25(9-11-35-12-10-25)23-30-32-33-31-23)3-4-20(19)29-22(34)21-27-15-18(14-26)28-21/h3-5,13,15H,6-12H2,1-2H3,(H,27,28)(H,29,34)(H,30,31,32,33)
InChIKeyYMVUVKMJCZTZMB-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.74
Rot. Bonds5

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874690) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24874690
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(c4nn[nH]n4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H28N8O2/c1-24(2)7-5-16(6-8-24)19-13-17(25(9-11-35-12-10-25)23-30-32-33-31-23)3-4-20(19)29-22(34)21-27-15-18(14-26)28-21/h3-5,13,15H,6-12H2,1-2H3,(H,27,28)(H,29,34)(H,30,31,32,33)
InChIKeyYMVUVKMJCZTZMB-UHFFFAOYSA-N
XLogP3.74
TPSA145.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24874690) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(c4nn[nH]n4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is YMVUVKMJCZTZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-24(2)7-5-16(6-8-24)19-13-17(25(9-11-35-12-10-25)23-30-32-33-31-23)3-4-20(19)29-22(34)21-27-15-18(14-26)28-21/h3-5,13,15H,6-12H2,1-2H3,(H,27,28)(H,29,34)(H,30,31,32,33).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).