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

C27H33N5O3 — CID 24874689

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3(CN4CCOCC4)CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C27H33N5O3/c28-17-22-18-29-25(30-22)26(33)31-24-7-6-21(16-23(24)20-4-2-1-3-5-20)27(8-12-34-13-9-27)19-32-10-14-35-15-11-32/h4,6-7,16,18H,1-3,5,8-15,19H2,(H,29,30)(H,31,33)
InChIKeyPTIISTLFPJGFMO-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.87
Rot. Bonds6

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

5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874689) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24874689
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3(CN4CCOCC4)CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C27H33N5O3/c28-17-22-18-29-25(30-22)26(33)31-24-7-6-21(16-23(24)20-4-2-1-3-5-20)27(8-12-34-13-9-27)19-32-10-14-35-15-11-32/h4,6-7,16,18H,1-3,5,8-15,19H2,(H,29,30)(H,31,33)
InChIKeyPTIISTLFPJGFMO-UHFFFAOYSA-N
XLogP3.87
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24874689) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is N#Cc1cnc(C(=O)Nc2ccc(C3(CN4CCOCC4)CCOCC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is PTIISTLFPJGFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c28-17-22-18-29-25(30-22)26(33)31-24-7-6-21(16-23(24)20-4-2-1-3-5-20)27(8-12-34-13-9-27)19-32-10-14-35-15-11-32/h4,6-7,16,18H,1-3,5,8-15,19H2,(H,29,30)(H,31,33).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).