N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H17ClFN3O2S — CID 91542667

IUPACN-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(CN1c2c(F)cccc2C=CC1O)c1cccc(Cl)c1
InChIInChI=1S/C21H17ClFN3O2S/c1-13-20(29-11-24-13)21(28)25(16-6-3-5-15(22)10-16)12-26-18(27)9-8-14-4-2-7-17(23)19(14)26/h2-11,18,27H,12H2,1H3
InChIKeyALVOYAIPAVNUGO-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.70
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91542667) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID91542667
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC NameN-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(CN1c2c(F)cccc2C=CC1O)c1cccc(Cl)c1
InChIInChI=1S/C21H17ClFN3O2S/c1-13-20(29-11-24-13)21(28)25(16-6-3-5-15(22)10-16)12-26-18(27)9-8-14-4-2-7-17(23)19(14)26/h2-11,18,27H,12H2,1H3
InChIKeyALVOYAIPAVNUGO-UHFFFAOYSA-N
XLogP4.70
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 91542667) is N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(CN1c2c(F)cccc2C=CC1O)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ALVOYAIPAVNUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c1-13-20(29-11-24-13)21(28)25(16-6-3-5-15(22)10-16)12-26-18(27)9-8-14-4-2-7-17(23)19(14)26/h2-11,18,27H,12H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 429.90 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(8-fluoro-2-hydroxy-2H-quinolin-1-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91542667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).