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

C22H32ClN5O — CID 119680960

IUPAC3-piperidin-3-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide;hydrochloride
SMILESCC(CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCCNC1.Cl
InChIInChI=1S/C22H31N5O.ClH/c1-16(18-8-6-11-23-15-18)13-21(28)24-19-9-5-7-17(14-19)22-26-25-20-10-3-2-4-12-27(20)22;/h5,7,9,14,16,18,23H,2-4,6,8,10-13,15H2,1H3,(H,24,28);1H
InChIKeyOGAFXLFRIUNOCI-UHFFFAOYSA-N
MW417.99 g/mol
LogP4.06
Rot. Bonds5

About 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

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 (PubChem CID 119680960) has the molecular formula C22H32ClN5O and a molecular weight of 417.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-piperidin-3-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide;hydrochloride
PubChem CID119680960
Molecular FormulaC22H32ClN5O
Molecular Weight417.99 g/mol
Exact Mass417.23
IUPAC Name3-piperidin-3-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide;hydrochloride
SMILESCC(CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCCNC1.Cl
InChIInChI=1S/C22H31N5O.ClH/c1-16(18-8-6-11-23-15-18)13-21(28)24-19-9-5-7-17(14-19)22-26-25-20-10-3-2-4-12-27(20)22;/h5,7,9,14,16,18,23H,2-4,6,8,10-13,15H2,1H3,(H,24,28);1H
InChIKeyOGAFXLFRIUNOCI-UHFFFAOYSA-N
XLogP4.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
N-[3-(1-methyltetrazol-5-yl)phenyl]-3-piperidin-3-ylbutanamide
CID 119699342
N-[3-(1-methylimidazol-2-yl)phenyl]-3-piperidin-3-ylbutanamide
CID 119856068
N-(3-acetamidophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119671636
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
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-(4-methyl-1,3-oxazol-2-yl)phenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119808894
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
3-(3-piperidin-3-ylbutanoylamino)benzamide
CID 81049250
N-[3-(3-piperidin-3-ylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 119710473
N-(3-fluorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119671066
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCCNC1.Cl.
What is the InChIKey of 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?
The InChIKey is OGAFXLFRIUNOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.ClH/c1-16(18-8-6-11-23-15-18)13-21(28)24-19-9-5-7-17(14-19)22-26-25-20-10-3-2-4-12-27(20)22;/h5,7,9,14,16,18,23H,2-4,6,8,10-13,15H2,1H3,(H,24,28);1H.
What are the key properties of 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?
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 has a molecular weight of 417.99 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 119680960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).