N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide

C21H17ClF2N4O2S — CID 89186739

IUPACN-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCC1N=CSC1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1ccc(N)c(Cl)c1
InChIInChI=1S/C21H17ClF2N4O2S/c1-10-20(31-9-26-10)21(30)28(12-2-5-16(25)14(22)7-12)8-11-6-17(29)27-19-13(11)3-4-15(23)18(19)24/h2-7,9-10,20H,8,25H2,1H3,(H,27,29)
InChIKeyFTLXSYVSMSWKDO-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.11
Rot. Bonds4

About N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide

N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 89186739) has the molecular formula C21H17ClF2N4O2S and a molecular weight of 462.91 g/mol. Its IUPAC name is N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
PubChem CID89186739
Molecular FormulaC21H17ClF2N4O2S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC NameN-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCC1N=CSC1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1ccc(N)c(Cl)c1
InChIInChI=1S/C21H17ClF2N4O2S/c1-10-20(31-9-26-10)21(30)28(12-2-5-16(25)14(22)7-12)8-11-6-17(29)27-19-13(11)3-4-15(23)18(19)24/h2-7,9-10,20H,8,25H2,1H3,(H,27,29)
InChIKeyFTLXSYVSMSWKDO-UHFFFAOYSA-N
XLogP4.11
TPSA91.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 89186739) is N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide is CC1N=CSC1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1ccc(N)c(Cl)c1.
What is the InChIKey of N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
The InChIKey is FTLXSYVSMSWKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2S/c1-10-20(31-9-26-10)21(30)28(12-2-5-16(25)14(22)7-12)8-11-6-17(29)27-19-13(11)3-4-15(23)18(19)24/h2-7,9-10,20H,8,25H2,1H3,(H,27,29).
What are the key properties of N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide?
N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 462.91 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89186739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).