1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide

C20H21F2N5O2S — CID 71614506

IUPAC1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2nccs2)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChIInChI=1S/C20H21F2N5O2S/c1-3-26-10-13(19(29)25-20-24-5-7-30-20)18(28)12-8-14(21)17(15(22)16(12)26)27-6-4-23-11(2)9-27/h5,7-8,10-11,23H,3-4,6,9H2,1-2H3,(H,24,25,29)
InChIKeyCVTBNXVVQNMQDY-UHFFFAOYSA-N
MW433.48 g/mol
LogP2.81
Rot. Bonds4

About 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide

1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide (PubChem CID 71614506) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide
PubChem CID71614506
Molecular FormulaC20H21F2N5O2S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC Name1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2nccs2)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChIInChI=1S/C20H21F2N5O2S/c1-3-26-10-13(19(29)25-20-24-5-7-30-20)18(28)12-8-14(21)17(15(22)16(12)26)27-6-4-23-11(2)9-27/h5,7-8,10-11,23H,3-4,6,9H2,1-2H3,(H,24,25,29)
InChIKeyCVTBNXVVQNMQDY-UHFFFAOYSA-N
XLogP2.81
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide with MolForge

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Related Compounds

Benzamide, 4-[(3,3-dimethyl-1-oxobutyl)amino]-3,5-difluoro-N-2-thiazolyl-
CID 16122818
2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829038
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829043
2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829044
4-(3,3-Dimethyl-butyrylamino)-3-fluoro-n-thiazol-2-yl-benzamide
CID 11382077
4-Hydroxy-2,8-bis-trifluoromethyl-quinoline-3-carboxylic acid thiazol-2-ylamide
CID 14140520
4-hydroxy-2-[(S) 1-[(1-oxopropyl)-amino]-propyl]-N-(2-thiazolyl)-8-trifluoromethyl-3-quinoline carboxamide
CID 14140575
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4-aminophenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 22170398
2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829033
2-[7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829068
4-Oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxamide
CID 13381349
(2s)-3-Cyclohexyl-2-(6-Fluoro-4-Oxoquinazolin-3(4h)-Yl)-N-(1,3-Thiazol-2-Yl)propanamide
CID 71295771

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide?
The IUPAC name of 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide (CID 71614506) is 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide?
The canonical SMILES for 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide is CCn1cc(C(=O)Nc2nccs2)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.
What is the InChIKey of 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide?
The InChIKey is CVTBNXVVQNMQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c1-3-26-10-13(19(29)25-20-24-5-7-30-20)18(28)12-8-14(21)17(15(22)16(12)26)27-6-4-23-11(2)9-27/h5,7-8,10-11,23H,3-4,6,9H2,1-2H3,(H,24,25,29).
What are the key properties of 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide?
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide is sourced from PubChem (CID 71614506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).