(Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

C24H26N6S — CID 75363202

IUPAC(Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1sc(N2CCCCC2)nc1-c1ccccc1)c1nnc2n1CCCCC2
InChIInChI=1S/C24H26N6S/c25-17-19(23-28-27-21-12-6-2-9-15-30(21)23)16-20-22(18-10-4-1-5-11-18)26-24(31-20)29-13-7-3-8-14-29/h1,4-5,10-11,16H,2-3,6-9,12-15H2/b19-16-
InChIKeyFONVFQZQBCQAQY-MNDPQUGUSA-N
MW430.58 g/mol
LogP5.18
Rot. Bonds4

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

(Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 75363202) has the molecular formula C24H26N6S and a molecular weight of 430.58 g/mol. Its IUPAC name is (Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID75363202
Molecular FormulaC24H26N6S
Molecular Weight430.58 g/mol
Exact Mass430.19
IUPAC Name(Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1sc(N2CCCCC2)nc1-c1ccccc1)c1nnc2n1CCCCC2
InChIInChI=1S/C24H26N6S/c25-17-19(23-28-27-21-12-6-2-9-15-30(21)23)16-20-22(18-10-4-1-5-11-18)26-24(31-20)29-13-7-3-8-14-29/h1,4-5,10-11,16H,2-3,6-9,12-15H2/b19-16-
InChIKeyFONVFQZQBCQAQY-MNDPQUGUSA-N
XLogP5.18
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 75363202) is (Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is N#C/C(=C/c1sc(N2CCCCC2)nc1-c1ccccc1)c1nnc2n1CCCCC2.
What is the InChIKey of (Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is FONVFQZQBCQAQY-MNDPQUGUSA-N. The full InChI is InChI=1S/C24H26N6S/c25-17-19(23-28-27-21-12-6-2-9-15-30(21)23)16-20-22(18-10-4-1-5-11-18)26-24(31-20)29-13-7-3-8-14-29/h1,4-5,10-11,16H,2-3,6-9,12-15H2/b19-16-.
What are the key properties of (Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile has a molecular weight of 430.58 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 75363202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).