N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide

C23H25N3OS2 — CID 58866439

IUPACN-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide
SMILESCNC1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4SC)s3)cc2)C1
InChIInChI=1S/C23H25N3OS2/c1-24-17-13-14-26(15-17)18-9-7-16(8-10-18)25-23(27)22-12-11-21(29-22)19-5-3-4-6-20(19)28-2/h3-12,17,24H,13-15H2,1-2H3,(H,25,27)
InChIKeyLXLYWHIQKGOIAW-UHFFFAOYSA-N
MW423.61 g/mol
LogP5.19
Rot. Bonds6

About N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide

N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide (PubChem CID 58866439) has the molecular formula C23H25N3OS2 and a molecular weight of 423.61 g/mol. Its IUPAC name is N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide
PubChem CID58866439
Molecular FormulaC23H25N3OS2
Molecular Weight423.61 g/mol
Exact Mass423.14
IUPAC NameN-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide
SMILESCNC1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4SC)s3)cc2)C1
InChIInChI=1S/C23H25N3OS2/c1-24-17-13-14-26(15-17)18-9-7-16(8-10-18)25-23(27)22-12-11-21(29-22)19-5-3-4-6-20(19)28-2/h3-12,17,24H,13-15H2,1-2H3,(H,25,27)
InChIKeyLXLYWHIQKGOIAW-UHFFFAOYSA-N
XLogP5.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethylphenyl)-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide
CID 58866936
5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide
CID 58867268
2-methylsulfanyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 26289649
5-(furan-2-yl)-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-4H-pyrazole-3-carboxamide
CID 58867743
1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
CID 67147888
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 56556195
(3R)-N-methyl-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285994
5-(2-fluorophenyl)-N-(2-methyl-4-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 55615367
5-methyl-N-(4-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 8961115
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
5-(4-cyclohexylphenyl)-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]furan-2-carboxamide
CID 58964248

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
The IUPAC name of N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide (CID 58866439) is N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide is CNC1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4SC)s3)cc2)C1.
What is the InChIKey of N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
The InChIKey is LXLYWHIQKGOIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS2/c1-24-17-13-14-26(15-17)18-9-7-16(8-10-18)25-23(27)22-12-11-21(29-22)19-5-3-4-6-20(19)28-2/h3-12,17,24H,13-15H2,1-2H3,(H,25,27).
What are the key properties of N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide?
N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide has a molecular weight of 423.61 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-5-(2-methylsulfanylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 58866439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).