N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide

C25H25N3O2S — CID 42762428

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCC2)c1)c1cccs1
InChIInChI=1S/C25H25N3O2S/c29-24(23-8-5-15-31-23)26-20-9-10-22(21(16-20)25(30)27-12-3-4-13-27)28-14-11-18-6-1-2-7-19(18)17-28/h1-2,5-10,15-16H,3-4,11-14,17H2,(H,26,29)
InChIKeyWJWOTFNBSWUKDV-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.80
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide (PubChem CID 42762428) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
PubChem CID42762428
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCC2)c1)c1cccs1
InChIInChI=1S/C25H25N3O2S/c29-24(23-8-5-15-31-23)26-20-9-10-22(21(16-20)25(30)27-12-3-4-13-27)28-14-11-18-6-1-2-7-19(18)17-28/h1-2,5-10,15-16H,3-4,11-14,17H2,(H,26,29)
InChIKeyWJWOTFNBSWUKDV-UHFFFAOYSA-N
XLogP4.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide
CID 1054098
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea
CID 1064216
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide
CID 1063885
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea
CID 1054125
3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1054111
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]butanamide
CID 42751226
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 42751239
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 3538442
1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea
CID 1064229
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea
CID 1064221
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]thiophene-2-carboxamide
CID 33071780
N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678976

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide (CID 42762428) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCC2)c1)c1cccs1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The InChIKey is WJWOTFNBSWUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-24(23-8-5-15-31-23)26-20-9-10-22(21(16-20)25(30)27-12-3-4-13-27)28-14-11-18-6-1-2-7-19(18)17-28/h1-2,5-10,15-16H,3-4,11-14,17H2,(H,26,29).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42762428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).