(2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide

C21H25N5O2 — CID 125161346

IUPAC(2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide
SMILESCc1nc(Cc2ccc(NC(=O)N3CCCCC[C@@H]3c3ccco3)cc2)n[nH]1
InChIInChI=1S/C21H25N5O2/c1-15-22-20(25-24-15)14-16-8-10-17(11-9-16)23-21(27)26-12-4-2-3-6-18(26)19-7-5-13-28-19/h5,7-11,13,18H,2-4,6,12,14H2,1H3,(H,23,27)(H,22,24,25)/t18-/m1/s1
InChIKeyHOMRAELWXYJRDB-GOSISDBHSA-N
MW379.46 g/mol
LogP4.45
Rot. Bonds4

About (2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide

(2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide (PubChem CID 125161346) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide
PubChem CID125161346
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide
SMILESCc1nc(Cc2ccc(NC(=O)N3CCCCC[C@@H]3c3ccco3)cc2)n[nH]1
InChIInChI=1S/C21H25N5O2/c1-15-22-20(25-24-15)14-16-8-10-17(11-9-16)23-21(27)26-12-4-2-3-6-18(26)19-7-5-13-28-19/h5,7-11,13,18H,2-4,6,12,14H2,1H3,(H,23,27)(H,22,24,25)/t18-/m1/s1
InChIKeyHOMRAELWXYJRDB-GOSISDBHSA-N
XLogP4.45
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide
CID 118767546
(2R)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(furan-2-yl)azepane-1-carboxamide
CID 100665143
(2S)-N-(3-chloro-4-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 51550968
N-(4-bromo-3-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 20896018
(2R)-N-(3-fluoro-4-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 51551012
1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-3-(4-piperidin-1-yloxolan-3-yl)urea
CID 156607927
N-(3,4-dimethoxyphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 20895993
(3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide
CID 125171773
(2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 99564424
(2S)-N-(3-chloro-4-fluorophenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 51550987
(2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide
CID 96563066
(2R)-N-(1,3-benzothiazol-6-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 99354971

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide?
The IUPAC name of (2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide (CID 125161346) is (2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide.
What is the SMILES notation for (2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide?
The canonical SMILES for (2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide is Cc1nc(Cc2ccc(NC(=O)N3CCCCC[C@@H]3c3ccco3)cc2)n[nH]1.
What is the InChIKey of (2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide?
The InChIKey is HOMRAELWXYJRDB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15-22-20(25-24-15)14-16-8-10-17(11-9-16)23-21(27)26-12-4-2-3-6-18(26)19-7-5-13-28-19/h5,7-11,13,18H,2-4,6,12,14H2,1H3,(H,23,27)(H,22,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide?
(2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 125161346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).