N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide

C21H24N2O2S — CID 8732814

IUPACN-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1)c1cccs1
InChIInChI=1S/C21H24N2O2S/c24-20(19-9-4-12-26-19)22-18-8-3-7-16(13-18)21(25)23-11-10-15-5-1-2-6-17(15)14-23/h3-4,7-9,12-13,15,17H,1-2,5-6,10-11,14H2,(H,22,24)/t15-,17+/m0/s1
InChIKeyIWSMLCKQNSTUJZ-DOTOQJQBSA-N
MW368.50 g/mol
LogP4.65
Rot. Bonds3

About N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide

N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 8732814) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID8732814
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1)c1cccs1
InChIInChI=1S/C21H24N2O2S/c24-20(19-9-4-12-26-19)22-18-8-3-7-16(13-18)21(25)23-11-10-15-5-1-2-6-17(15)14-23/h3-4,7-9,12-13,15,17H,1-2,5-6,10-11,14H2,(H,22,24)/t15-,17+/m0/s1
InChIKeyIWSMLCKQNSTUJZ-DOTOQJQBSA-N
XLogP4.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[3-(3-aminopiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 119381021
N-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 119563326
[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
CID 9225541
N-[3-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 119647658
N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 78804920
N-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 46532752
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42955485
ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
CID 9225746
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
1-(thiophene-2-carbonyl)-N-[3-(thiophene-2-carbonylamino)phenyl]piperidine-4-carboxamide
CID 31520919
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 9489927
N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 119621058

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide (CID 8732814) is N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1)c1cccs1.
What is the InChIKey of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is IWSMLCKQNSTUJZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H24N2O2S/c24-20(19-9-4-12-26-19)22-18-8-3-7-16(13-18)21(25)23-11-10-15-5-1-2-6-17(15)14-23/h3-4,7-9,12-13,15,17H,1-2,5-6,10-11,14H2,(H,22,24)/t15-,17+/m0/s1.
What are the key properties of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide?
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 8732814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).