(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide

C16H27N5O — CID 119872033

IUPAC(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide
SMILESO=C(NCCCc1nnc2n1CCCCC2)[C@H]1CCCCN1
InChIInChI=1S/C16H27N5O/c22-16(13-7-3-4-10-17-13)18-11-6-9-15-20-19-14-8-2-1-5-12-21(14)15/h13,17H,1-12H2,(H,18,22)/t13-/m1/s1
InChIKeyJZVIWFVOVQHLOM-CYBMUJFWSA-N
MW305.43 g/mol
LogP1.20
Rot. Bonds5

About (2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide

(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide (PubChem CID 119872033) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is (2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide
PubChem CID119872033
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide
SMILESO=C(NCCCc1nnc2n1CCCCC2)[C@H]1CCCCN1
InChIInChI=1S/C16H27N5O/c22-16(13-7-3-4-10-17-13)18-11-6-9-15-20-19-14-8-2-1-5-12-21(14)15/h13,17H,1-12H2,(H,18,22)/t13-/m1/s1
InChIKeyJZVIWFVOVQHLOM-CYBMUJFWSA-N
XLogP1.20
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673909
2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 154736624
(4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide
CID 97080639
2-pyrrolidin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 119839638
(2S,3S,4R)-3,4-dihydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-2-carboxamide
CID 167848644
2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide
CID 119872065
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide
CID 47137277
N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-2-carboxamide;hydrochloride
CID 119316773
1-[(1R,4S)-4-methylcycloheptyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea
CID 99824695
1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110935154
N-(4-hydroxybutyl)azepane-2-carboxamide
CID 106842137
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 119833853

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide (CID 119872033) is (2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide is O=C(NCCCc1nnc2n1CCCCC2)[C@H]1CCCCN1.
What is the InChIKey of (2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide?
The InChIKey is JZVIWFVOVQHLOM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N5O/c22-16(13-7-3-4-10-17-13)18-11-6-9-15-20-19-14-8-2-1-5-12-21(14)15/h13,17H,1-12H2,(H,18,22)/t13-/m1/s1.
What are the key properties of (2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide?
(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide has a molecular weight of 305.43 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide is sourced from PubChem (CID 119872033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).