N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide

C17H22ClN5O2S — CID 172663263

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide
SMILESCn1cc(CN2C[C@H]3C[C@H](O)[C@@H](NC(=O)c4sccc4Cl)C[C@H]3C2)nn1
InChIInChI=1S/C17H22ClN5O2S/c1-22-8-12(20-21-22)9-23-6-10-4-14(15(24)5-11(10)7-23)19-17(25)16-13(18)2-3-26-16/h2-3,8,10-11,14-15,24H,4-7,9H2,1H3,(H,19,25)/t10-,11+,14-,15-/m0/s1
InChIKeyKPKUFZQGOLFVDU-JLUCKKNBSA-N
MW395.92 g/mol
LogP1.53
Rot. Bonds4

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide (PubChem CID 172663263) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide
PubChem CID172663263
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide
SMILESCn1cc(CN2C[C@H]3C[C@H](O)[C@@H](NC(=O)c4sccc4Cl)C[C@H]3C2)nn1
InChIInChI=1S/C17H22ClN5O2S/c1-22-8-12(20-21-22)9-23-6-10-4-14(15(24)5-11(10)7-23)19-17(25)16-13(18)2-3-26-16/h2-3,8,10-11,14-15,24H,4-7,9H2,1H3,(H,19,25)/t10-,11+,14-,15-/m0/s1
InChIKeyKPKUFZQGOLFVDU-JLUCKKNBSA-N
XLogP1.53
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-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 N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide (CID 172663263) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide is Cn1cc(CN2C[C@H]3C[C@H](O)[C@@H](NC(=O)c4sccc4Cl)C[C@H]3C2)nn1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide?
The InChIKey is KPKUFZQGOLFVDU-JLUCKKNBSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-22-8-12(20-21-22)9-23-6-10-4-14(15(24)5-11(10)7-23)19-17(25)16-13(18)2-3-26-16/h2-3,8,10-11,14-15,24H,4-7,9H2,1H3,(H,19,25)/t10-,11+,14-,15-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide has a molecular weight of 395.92 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide is sourced from PubChem (CID 172663263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).