6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

C16H18FN3OS — CID 60529018

IUPAC6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCCCCNc1nc(-c2cc3c(cc2F)NC(=O)CC3)cs1
InChIInChI=1S/C16H18FN3OS/c1-2-3-6-18-16-20-14(9-22-16)11-7-10-4-5-15(21)19-13(10)8-12(11)17/h7-9H,2-6H2,1H3,(H,18,20)(H,19,21)
InChIKeyBWKVDESKRRVORR-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.05
Rot. Bonds5

About 6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 60529018) has the molecular formula C16H18FN3OS and a molecular weight of 319.41 g/mol. Its IUPAC name is 6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID60529018
Molecular FormulaC16H18FN3OS
Molecular Weight319.41 g/mol
Exact Mass319.12
IUPAC Name6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCCCCNc1nc(-c2cc3c(cc2F)NC(=O)CC3)cs1
InChIInChI=1S/C16H18FN3OS/c1-2-3-6-18-16-20-14(9-22-16)11-7-10-4-5-15(21)19-13(10)8-12(11)17/h7-9H,2-6H2,1H3,(H,18,20)(H,19,21)
InChIKeyBWKVDESKRRVORR-UHFFFAOYSA-N
XLogP4.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.05
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 6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 60529018) is 6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is CCCCNc1nc(-c2cc3c(cc2F)NC(=O)CC3)cs1.
What is the InChIKey of 6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BWKVDESKRRVORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS/c1-2-3-6-18-16-20-14(9-22-16)11-7-10-4-5-15(21)19-13(10)8-12(11)17/h7-9H,2-6H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 319.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(butylamino)-1,3-thiazol-4-yl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 60529018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).