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

C25H28N4O2S — CID 58867268

IUPAC5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide
SMILESCNC1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(C(=O)N(C)C)c4)s3)cc2)C1
InChIInChI=1S/C25H28N4O2S/c1-26-20-13-14-29(16-20)21-9-7-19(8-10-21)27-24(30)23-12-11-22(32-23)17-5-4-6-18(15-17)25(31)28(2)3/h4-12,15,20,26H,13-14,16H2,1-3H3,(H,27,30)
InChIKeySHTOIQHOJJHTDM-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.17
Rot. Bonds6

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

5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 58867268) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID58867268
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide
SMILESCNC1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(C(=O)N(C)C)c4)s3)cc2)C1
InChIInChI=1S/C25H28N4O2S/c1-26-20-13-14-29(16-20)21-9-7-19(8-10-21)27-24(30)23-12-11-22(32-23)17-5-4-6-18(15-17)25(31)28(2)3/h4-12,15,20,26H,13-14,16H2,1-3H3,(H,27,30)
InChIKeySHTOIQHOJJHTDM-UHFFFAOYSA-N
XLogP4.17
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide (CID 58867268) is 5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide is CNC1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(C(=O)N(C)C)c4)s3)cc2)C1.
What is the InChIKey of 5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is SHTOIQHOJJHTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-26-20-13-14-29(16-20)21-9-7-19(8-10-21)27-24(30)23-12-11-22(32-23)17-5-4-6-18(15-17)25(31)28(2)3/h4-12,15,20,26H,13-14,16H2,1-3H3,(H,27,30).
What are the key properties of 5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide?
5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylcarbamoyl)phenyl]-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 58867268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).