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

C18H23N5O2 — CID 97349988

IUPAC(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCCn1cnnc1[C@H]1CCCN(C(=O)Nc2ccc3c(c2)COC3)C1
InChIInChI=1S/C18H23N5O2/c1-2-22-12-19-21-17(22)13-4-3-7-23(9-13)18(24)20-16-6-5-14-10-25-11-15(14)8-16/h5-6,8,12-13H,2-4,7,9-11H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyKRFUXIGBSCHRMJ-ZDUSSCGKSA-N
MW341.42 g/mol
LogP2.74
Rot. Bonds3

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

(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 97349988) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID97349988
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCCn1cnnc1[C@H]1CCCN(C(=O)Nc2ccc3c(c2)COC3)C1
InChIInChI=1S/C18H23N5O2/c1-2-22-12-19-21-17(22)13-4-3-7-23(9-13)18(24)20-16-6-5-14-10-25-11-15(14)8-16/h5-6,8,12-13H,2-4,7,9-11H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyKRFUXIGBSCHRMJ-ZDUSSCGKSA-N
XLogP2.74
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide
CID 97334567
(3R)-N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97258239
(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 97438463
(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-methoxy-3-(5-methyltetrazol-1-yl)phenyl]piperidine-1-carboxamide
CID 97257410
N-(1-tert-butylpyrazol-4-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75476594
N-(2-ethyl-6-methylphenyl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75443272
(3R)-N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 97143036
N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 70765081
1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 111538179
[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53192735
(3R)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 124516055
(3R)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
CID 125157620

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 97349988) is (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is CCn1cnnc1[C@H]1CCCN(C(=O)Nc2ccc3c(c2)COC3)C1.
What is the InChIKey of (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is KRFUXIGBSCHRMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-2-22-12-19-21-17(22)13-4-3-7-23(9-13)18(24)20-16-6-5-14-10-25-11-15(14)8-16/h5-6,8,12-13H,2-4,7,9-11H2,1H3,(H,20,24)/t13-/m0/s1.
What are the key properties of (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 97349988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).