2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide

C27H26FN5O2S — CID 162072342

IUPAC2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(-c2cc3c(Nc4ccccc4)c(C(=O)NC4CC4)cnc3cc2F)n1
InChIInChI=1S/C27H26FN5O2S/c1-2-3-11-29-26(35)23-15-36-27(33-23)18-12-19-22(13-21(18)28)30-14-20(25(34)32-17-9-10-17)24(19)31-16-7-5-4-6-8-16/h4-8,12-15,17H,2-3,9-11H2,1H3,(H,29,35)(H,30,31)(H,32,34)
InChIKeyYIDGLAWTDJUDCL-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.66
Rot. Bonds9

About 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide

2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide (PubChem CID 162072342) has the molecular formula C27H26FN5O2S and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide
PubChem CID162072342
Molecular FormulaC27H26FN5O2S
Molecular Weight503.60 g/mol
Exact Mass503.18
IUPAC Name2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(-c2cc3c(Nc4ccccc4)c(C(=O)NC4CC4)cnc3cc2F)n1
InChIInChI=1S/C27H26FN5O2S/c1-2-3-11-29-26(35)23-15-36-27(33-23)18-12-19-22(13-21(18)28)30-14-20(25(34)32-17-9-10-17)24(19)31-16-7-5-4-6-8-16/h4-8,12-15,17H,2-3,9-11H2,1H3,(H,29,35)(H,30,31)(H,32,34)
InChIKeyYIDGLAWTDJUDCL-UHFFFAOYSA-N
XLogP5.66
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
[1-(4-Fluorophenyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 59625954
ALP-POS-95f71980-23
CID 156906398
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methyl-1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 168268899
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methylthiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506353
piperazine, 1-[2-(4-fluoro-1H-indol-3-yl)-1,2-dioxoethyl]-4-(4-thiazolylcarbonyl)-
CID 506354
4-(3-Chloro-4-fluoroanilino)-6-(1,3-thiazol-5-yl)quinoline-3-carboxamide
CID 44532635
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide
CID 46861589
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 46870403
N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide
CID 46870767
N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 66605403
N-[1-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-4-carboxamide
CID 66605581

Frequently Asked Questions

What is the IUPAC name of 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide (CID 162072342) is 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(-c2cc3c(Nc4ccccc4)c(C(=O)NC4CC4)cnc3cc2F)n1.
What is the InChIKey of 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide?
The InChIKey is YIDGLAWTDJUDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2S/c1-2-3-11-29-26(35)23-15-36-27(33-23)18-12-19-22(13-21(18)28)30-14-20(25(34)32-17-9-10-17)24(19)31-16-7-5-4-6-8-16/h4-8,12-15,17H,2-3,9-11H2,1H3,(H,29,35)(H,30,31)(H,32,34).
What are the key properties of 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide?
2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-anilino-3-(cyclopropylcarbamoyl)-7-fluoroquinolin-6-yl]-N-butyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162072342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).