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

C21H29N5O — CID 119060560

IUPACN-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C21H29N5O/c27-21(22-13-10-17-7-3-1-4-8-17)25-15-11-18(12-16-25)20-24-23-19-9-5-2-6-14-26(19)20/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,22,27)
InChIKeyRILCOSBYPJPCJD-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.14
Rot. Bonds4

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

N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide (PubChem CID 119060560) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide
PubChem CID119060560
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C21H29N5O/c27-21(22-13-10-17-7-3-1-4-8-17)25-15-11-18(12-16-25)20-24-23-19-9-5-2-6-14-26(19)20/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,22,27)
InChIKeyRILCOSBYPJPCJD-UHFFFAOYSA-N
XLogP3.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 75479285
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
4-(cyclopentanecarbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819080
3-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 163339671
N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
CID 55556885
N-(2-pyridin-4-ylethyl)piperidine-1-carboxamide
CID 113258758
N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912
2-(4-ethoxyphenyl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 92593633
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
N-(2-phenylethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carboxamide
CID 91905600
N-(2-benzylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
CID 154859060
4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 72867590

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide (CID 119060560) is N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide is O=C(NCCc1ccccc1)N1CCC(c2nnc3n2CCCCC3)CC1.
What is the InChIKey of N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide?
The InChIKey is RILCOSBYPJPCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c27-21(22-13-10-17-7-3-1-4-8-17)25-15-11-18(12-16-25)20-24-23-19-9-5-2-6-14-26(19)20/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,22,27).
What are the key properties of N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide?
N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 119060560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).