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

C26H28ClN5O2 — CID 40988245

IUPAC(3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H28ClN5O2/c27-21-12-10-18(11-13-21)26(34)31-14-5-7-20(17-31)25(33)28-22-8-4-6-19(16-22)24-30-29-23-9-2-1-3-15-32(23)24/h4,6,8,10-13,16,20H,1-3,5,7,9,14-15,17H2,(H,28,33)/t20-/m0/s1
InChIKeyHGVQGFYZIKGIDD-FQEVSTJZSA-N
MW478.00 g/mol
LogP4.82
Rot. Bonds4

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

(3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide (PubChem CID 40988245) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is (3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide
PubChem CID40988245
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name(3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H28ClN5O2/c27-21-12-10-18(11-13-21)26(34)31-14-5-7-20(17-31)25(33)28-22-8-4-6-19(16-22)24-30-29-23-9-2-1-3-15-32(23)24/h4,6,8,10-13,16,20H,1-3,5,7,9,14-15,17H2,(H,28,33)/t20-/m0/s1
InChIKeyHGVQGFYZIKGIDD-FQEVSTJZSA-N
XLogP4.82
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-(4-chlorobenzoyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide
CID 41134061
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
(3R)-1-(4-chlorobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 41076935
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
1-(4-chlorobenzoyl)-N-[3-(hydroxymethyl)phenyl]piperidine-3-carboxamide
CID 112766687
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
3,5-dichloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18289911
(3S)-1-(4-chlorobenzoyl)-N-(4-phenylphenyl)piperidine-3-carboxamide
CID 2542955
(3S)-1-(4-chlorobenzoyl)-N-(3-cyanophenyl)piperidine-3-carboxamide
CID 9110672
1-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 4876797
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide (CID 40988245) is (3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is HGVQGFYZIKGIDD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c27-21-12-10-18(11-13-21)26(34)31-14-5-7-20(17-31)25(33)28-22-8-4-6-19(16-22)24-30-29-23-9-2-1-3-15-32(23)24/h4,6,8,10-13,16,20H,1-3,5,7,9,14-15,17H2,(H,28,33)/t20-/m0/s1.
What are the key properties of (3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide?
(3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 478.00 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorobenzoyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 40988245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).