N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C21H27N5O4 — CID 121115047

IUPACN-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCn1nc(C2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C21H27N5O4/c1-24-21(28)26(16-4-2-3-5-16)19(23-24)14-8-10-25(11-9-14)20(27)22-15-6-7-17-18(12-15)30-13-29-17/h6-7,12,14,16H,2-5,8-11,13H2,1H3,(H,22,27)
InChIKeyQYIKFZMPDQKFPJ-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.84
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 121115047) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID121115047
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCn1nc(C2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C21H27N5O4/c1-24-21(28)26(16-4-2-3-5-16)19(23-24)14-8-10-25(11-9-14)20(27)22-15-6-7-17-18(12-15)30-13-29-17/h6-7,12,14,16H,2-5,8-11,13H2,1H3,(H,22,27)
InChIKeyQYIKFZMPDQKFPJ-UHFFFAOYSA-N
XLogP2.84
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-methoxypiperidine-1-carboxamide
CID 47136087
N-(1,3-benzodioxol-5-yl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 970148
N-(1,3-benzodioxol-5-yl)-4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxamide
CID 46286582
N-(1,3-benzodioxol-5-yl)-4-(imidazol-1-ylmethyl)piperidine-1-carboxamide
CID 90493851
(3aR,7aS)-N-(1,3-benzodioxol-5-yl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 97260691
4-cyclopentyl-2-methyl-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121114896
N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109663
N-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 72837983
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
N-(1,3-benzodioxol-5-yl)-2-(2-methyltetrazol-5-yl)morpholine-4-carboxamide
CID 162637516
N-(1,3-benzodioxol-5-yl)-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 50769336
N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 121115047) is N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide is Cn1nc(C2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)n(C2CCCC2)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is QYIKFZMPDQKFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-24-21(28)26(16-4-2-3-5-16)19(23-24)14-8-10-25(11-9-14)20(27)22-15-6-7-17-18(12-15)30-13-29-17/h6-7,12,14,16H,2-5,8-11,13H2,1H3,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 121115047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).