(4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C18H20FN3O2S — CID 97110017

IUPAC(4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCc1nc(CCCNC(=O)[C@H]2CC(=O)Nc3ccc(F)cc32)sc1C
InChIInChI=1S/C18H20FN3O2S/c1-10-11(2)25-17(21-10)4-3-7-20-18(24)14-9-16(23)22-15-6-5-12(19)8-13(14)15/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,20,24)(H,22,23)/t14-/m0/s1
InChIKeyCBZSZUOADYPOGQ-AWEZNQCLSA-N
MW361.44 g/mol
LogP3.07
Rot. Bonds5

About (4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 97110017) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is (4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID97110017
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name(4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCc1nc(CCCNC(=O)[C@H]2CC(=O)Nc3ccc(F)cc32)sc1C
InChIInChI=1S/C18H20FN3O2S/c1-10-11(2)25-17(21-10)4-3-7-20-18(24)14-9-16(23)22-15-6-5-12(19)8-13(14)15/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,20,24)(H,22,23)/t14-/m0/s1
InChIKeyCBZSZUOADYPOGQ-AWEZNQCLSA-N
XLogP3.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 97110017) is (4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is Cc1nc(CCCNC(=O)[C@H]2CC(=O)Nc3ccc(F)cc32)sc1C.
What is the InChIKey of (4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is CBZSZUOADYPOGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-10-11(2)25-17(21-10)4-3-7-20-18(24)14-9-16(23)22-15-6-5-12(19)8-13(14)15/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,20,24)(H,22,23)/t14-/m0/s1.
What are the key properties of (4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 97110017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).