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

C22H16ClF2N3O2S — CID 24782901

IUPACN-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1C
InChIInChI=1S/C22H16ClF2N3O2S/c1-11-15(23)4-3-5-17(11)28(22(30)21-12(2)26-10-31-21)9-13-8-18(29)27-20-14(13)6-7-16(24)19(20)25/h3-8,10H,9H2,1-2H3,(H,27,29)
InChIKeyORAVIMMOEIEPNL-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.38
Rot. Bonds4

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

N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 24782901) has the molecular formula C22H16ClF2N3O2S and a molecular weight of 459.91 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID24782901
Molecular FormulaC22H16ClF2N3O2S
Molecular Weight459.91 g/mol
Exact Mass459.06
IUPAC NameN-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1C
InChIInChI=1S/C22H16ClF2N3O2S/c1-11-15(23)4-3-5-17(11)28(22(30)21-12(2)26-10-31-21)9-13-8-18(29)27-20-14(13)6-7-16(24)19(20)25/h3-8,10H,9H2,1-2H3,(H,27,29)
InChIKeyORAVIMMOEIEPNL-UHFFFAOYSA-N
XLogP5.38
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 24782901) is N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ORAVIMMOEIEPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O2S/c1-11-15(23)4-3-5-17(11)28(22(30)21-12(2)26-10-31-21)9-13-8-18(29)27-20-14(13)6-7-16(24)19(20)25/h3-8,10H,9H2,1-2H3,(H,27,29).
What are the key properties of N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24782901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).