(4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C17H23N3O2S — CID 24747595

IUPAC(4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3nccs3)[C@H]2C1=O
InChIInChI=1S/C17H23N3O2S/c1-2-3-9-20-10-7-12-5-4-6-13(14(12)16(20)22)15(21)19-17-18-8-11-23-17/h4-5,8,11-14H,2-3,6-7,9-10H2,1H3,(H,18,19,21)/t12-,13-,14+/m1/s1
InChIKeyDQTWWQZPGAACQM-MCIONIFRSA-N
MW333.46 g/mol
LogP2.92
Rot. Bonds5

About (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 24747595) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID24747595
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3nccs3)[C@H]2C1=O
InChIInChI=1S/C17H23N3O2S/c1-2-3-9-20-10-7-12-5-4-6-13(14(12)16(20)22)15(21)19-17-18-8-11-23-17/h4-5,8,11-14H,2-3,6-7,9-10H2,1H3,(H,18,19,21)/t12-,13-,14+/m1/s1
InChIKeyDQTWWQZPGAACQM-MCIONIFRSA-N
XLogP2.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide 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 (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 24747595) is (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3nccs3)[C@H]2C1=O.
What is the InChIKey of (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is DQTWWQZPGAACQM-MCIONIFRSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-3-9-20-10-7-12-5-4-6-13(14(12)16(20)22)15(21)19-17-18-8-11-23-17/h4-5,8,11-14H,2-3,6-7,9-10H2,1H3,(H,18,19,21)/t12-,13-,14+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2-butyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 24747595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).