(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

C26H28ClN5O2 — CID 41134061

IUPAC(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
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H28ClN5O2/c27-21-11-7-19(8-12-21)26(34)31-15-4-5-20(17-31)25(33)28-22-13-9-18(10-14-22)24-30-29-23-6-2-1-3-16-32(23)24/h7-14,20H,1-6,15-17H2,(H,28,33)/t20-/m0/s1
InChIKeyZJNZUDIIBQOMRK-FQEVSTJZSA-N
MW478.00 g/mol
LogP4.82
Rot. Bonds4

About (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

(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 (PubChem CID 41134061) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41134061
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name(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
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H28ClN5O2/c27-21-11-7-19(8-12-21)26(34)31-15-4-5-20(17-31)25(33)28-22-13-9-18(10-14-22)24-30-29-23-6-2-1-3-16-32(23)24/h7-14,20H,1-6,15-17H2,(H,28,33)/t20-/m0/s1
InChIKeyZJNZUDIIBQOMRK-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-[4-(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-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-3-carboxamide
CID 40988245
(3S)-1-(4-chlorobenzoyl)-N-(4-phenylphenyl)piperidine-3-carboxamide
CID 2542955
1-(4-chlorobenzoyl)-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 50804302
1-(4-chlorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]piperidine-3-carboxamide
CID 4202434
1-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 4876797
1-(4-chlorobenzoyl)-N-(4-methylsulfonylphenyl)piperidine-3-carboxamide
CID 25162245
N-[4-(carbamoylamino)phenyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55627027
N-(6-amino-3-pyridinyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 119515373
(3S)-1-(4-chlorobenzoyl)-N-[4-(thiomorpholin-4-ylmethyl)phenyl]piperidine-3-carboxamide
CID 95154867
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
(2R)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 9468363
(2R)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]oxolane-2-carboxamide
CID 41037295

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (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?
The InChIKey is ZJNZUDIIBQOMRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c27-21-11-7-19(8-12-21)26(34)31-15-4-5-20(17-31)25(33)28-22-13-9-18(10-14-22)24-30-29-23-6-2-1-3-16-32(23)24/h7-14,20H,1-6,15-17H2,(H,28,33)/t20-/m0/s1.
What are the key properties of (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?
(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 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-[4-(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 41134061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).