N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide

C22H24N4OS — CID 58867127

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3csc(-c4ccccc4)n3)cc2)C1
InChIInChI=1S/C22H24N4OS/c1-25(2)19-12-13-26(14-19)18-10-8-17(9-11-18)23-21(27)20-15-28-22(24-20)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,27)
InChIKeyWFPHHELDJFPQSX-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.20
Rot. Bonds5

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 58867127) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID58867127
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3csc(-c4ccccc4)n3)cc2)C1
InChIInChI=1S/C22H24N4OS/c1-25(2)19-12-13-26(14-19)18-10-8-17(9-11-18)23-21(27)20-15-28-22(24-20)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,27)
InChIKeyWFPHHELDJFPQSX-UHFFFAOYSA-N
XLogP4.20
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
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 N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 58867127) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide is CN(C)C1CCN(c2ccc(NC(=O)c3csc(-c4ccccc4)n3)cc2)C1.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is WFPHHELDJFPQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-25(2)19-12-13-26(14-19)18-10-8-17(9-11-18)23-21(27)20-15-28-22(24-20)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,27).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58867127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).