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

C23H26N4O2S — CID 58867808

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cs2)cc1
InChIInChI=1S/C23H26N4O2S/c1-26(2)19-12-13-27(14-19)18-8-6-17(7-9-18)24-22(28)21-15-30-23(25-21)16-4-10-20(29-3)11-5-16/h4-11,15,19H,12-14H2,1-3H3,(H,24,28)
InChIKeyKDNPHGQRIGGKRJ-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.21
Rot. Bonds6

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

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 58867808) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID58867808
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cs2)cc1
InChIInChI=1S/C23H26N4O2S/c1-26(2)19-12-13-27(14-19)18-8-6-17(7-9-18)24-22(28)21-15-30-23(25-21)16-4-10-20(29-3)11-5-16/h4-11,15,19H,12-14H2,1-3H3,(H,24,28)
InChIKeyKDNPHGQRIGGKRJ-UHFFFAOYSA-N
XLogP4.21
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 58867808) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cs2)cc1.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KDNPHGQRIGGKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-26(2)19-12-13-27(14-19)18-8-6-17(7-9-18)24-22(28)21-15-30-23(25-21)16-4-10-20(29-3)11-5-16/h4-11,15,19H,12-14H2,1-3H3,(H,24,28).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58867808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).