N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

C23H25N5O3 — CID 24874687

IUPACN-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3(C(N)=O)CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H25N5O3/c24-13-17-14-26-20(27-17)21(29)28-19-7-6-16(12-18(19)15-4-2-1-3-5-15)23(22(25)30)8-10-31-11-9-23/h4,6-7,12,14H,1-3,5,8-11H2,(H2,25,30)(H,26,27)(H,28,29)
InChIKeyMNXRMUBHJDYDCR-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.02
Rot. Bonds5

About N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 24874687) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
PubChem CID24874687
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3(C(N)=O)CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H25N5O3/c24-13-17-14-26-20(27-17)21(29)28-19-7-6-16(12-18(19)15-4-2-1-3-5-15)23(22(25)30)8-10-31-11-9-23/h4,6-7,12,14H,1-3,5,8-11H2,(H2,25,30)(H,26,27)(H,28,29)
InChIKeyMNXRMUBHJDYDCR-UHFFFAOYSA-N
XLogP3.02
TPSA133.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (CID 24874687) is N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is N#Cc1cnc(C(=O)Nc2ccc(C3(C(N)=O)CCOCC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The InChIKey is MNXRMUBHJDYDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c24-13-17-14-26-20(27-17)21(29)28-19-7-6-16(12-18(19)15-4-2-1-3-5-15)23(22(25)30)8-10-31-11-9-23/h4,6-7,12,14H,1-3,5,8-11H2,(H2,25,30)(H,26,27)(H,28,29).
What are the key properties of N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-carbamoyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).