(3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

C16H19N5O2 — CID 95788984

IUPAC(3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCO2)N1CCC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C16H19N5O2/c22-16(19-13-3-4-14-11(8-13)5-7-23-14)21-6-1-2-12(9-21)15-17-10-18-20-15/h3-4,8,10,12H,1-2,5-7,9H2,(H,19,22)(H,17,18,20)/t12-/m0/s1
InChIKeyFEZCUALOGDOUEA-LBPRGKRZSA-N
MW313.36 g/mol
LogP2.15
Rot. Bonds2

About (3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

(3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (PubChem CID 95788984) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
PubChem CID95788984
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCO2)N1CCC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C16H19N5O2/c22-16(19-13-3-4-14-11(8-13)5-7-23-14)21-6-1-2-12(9-21)15-17-10-18-20-15/h3-4,8,10,12H,1-2,5-7,9H2,(H,19,22)(H,17,18,20)/t12-/m0/s1
InChIKeyFEZCUALOGDOUEA-LBPRGKRZSA-N
XLogP2.15
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(3,4-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 95788981
N-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(3-methoxyphenyl)imidazo[1,5-a]pyridin-1-yl]piperidine-1-carboxamide
CID 24737653
(1-pyrrolidin-1-ylcyclopentyl)-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 131923801
(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 97438463
2-morpholin-4-yl-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 90650699
(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075811
pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119889273
1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122075810
(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 94820143
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
(3S)-N-(4-fluorophenyl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125157690
6-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99947738

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (CID 95788984) is (3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is O=C(Nc1ccc2c(c1)CCO2)N1CCC[C@H](c2ncn[nH]2)C1.
What is the InChIKey of (3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The InChIKey is FEZCUALOGDOUEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5O2/c22-16(19-13-3-4-14-11(8-13)5-7-23-14)21-6-1-2-12(9-21)15-17-10-18-20-15/h3-4,8,10,12H,1-2,5-7,9H2,(H,19,22)(H,17,18,20)/t12-/m0/s1.
What are the key properties of (3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
(3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 95788984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).