3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide

C22H31N5O — CID 119680975

IUPAC3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
SMILESCC(CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCNCC1
InChIInChI=1S/C22H31N5O/c1-16(17-9-11-23-12-10-17)14-21(28)24-19-7-5-6-18(15-19)22-26-25-20-8-3-2-4-13-27(20)22/h5-7,15-17,23H,2-4,8-14H2,1H3,(H,24,28)
InChIKeyJJOHITOMXJQQGX-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.64
Rot. Bonds5

About 3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide

3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide (PubChem CID 119680975) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide.

Molecular Properties

Compound Name3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
PubChem CID119680975
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
SMILESCC(CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCNCC1
InChIInChI=1S/C22H31N5O/c1-16(17-9-11-23-12-10-17)14-21(28)24-19-7-5-6-18(15-19)22-26-25-20-8-3-2-4-13-27(20)22/h5-7,15-17,23H,2-4,8-14H2,1H3,(H,24,28)
InChIKeyJJOHITOMXJQQGX-UHFFFAOYSA-N
XLogP3.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-piperidin-3-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide;hydrochloride
CID 119680960
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119266725
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
2-(2-methylpropylsulfonyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 86993479
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
2-(2-methylpyrrolidin-1-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 166212467
N-[3-(3-piperidin-4-ylbutanoylamino)phenyl]cyclohexanecarboxamide
CID 119814649
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 55343718
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The IUPAC name of 3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide (CID 119680975) is 3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide.
What is the SMILES notation for 3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The canonical SMILES for 3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide is CC(CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
The InChIKey is JJOHITOMXJQQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16(17-9-11-23-12-10-17)14-21(28)24-19-7-5-6-18(15-19)22-26-25-20-8-3-2-4-13-27(20)22/h5-7,15-17,23H,2-4,8-14H2,1H3,(H,24,28).
What are the key properties of 3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide?
3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide has a molecular weight of 381.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide is sourced from PubChem (CID 119680975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).