7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C25H30N4O3S — CID 25151017

IUPAC7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cccc2snc(N3CCN(CCCCOc4ccc5c(c4)NC(=O)CC5)CC3)c12
InChIInChI=1S/C25H30N4O3S/c1-31-21-5-4-6-22-24(21)25(27-33-22)29-14-12-28(13-15-29)11-2-3-16-32-19-9-7-18-8-10-23(30)26-20(18)17-19/h4-7,9,17H,2-3,8,10-16H2,1H3,(H,26,30)
InChIKeyDSHKKTSQAPJBPC-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.17
Rot. Bonds8

About 7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 25151017) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID25151017
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1cccc2snc(N3CCN(CCCCOc4ccc5c(c4)NC(=O)CC5)CC3)c12
InChIInChI=1S/C25H30N4O3S/c1-31-21-5-4-6-22-24(21)25(27-33-22)29-14-12-28(13-15-29)11-2-3-16-32-19-9-7-18-8-10-23(30)26-20(18)17-19/h4-7,9,17H,2-3,8,10-16H2,1H3,(H,26,30)
InChIKeyDSHKKTSQAPJBPC-UHFFFAOYSA-N
XLogP4.17
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[4-(3-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66559778
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 67178733
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 157197160
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10598609
7-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899489
7-[4-[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 25153401
(2-oxo-3,4-dihydro-1H-quinolin-7-yl) 4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoate
CID 57420171
7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene
CID 143209873

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 25151017) is 7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is COc1cccc2snc(N3CCN(CCCCOc4ccc5c(c4)NC(=O)CC5)CC3)c12.
What is the InChIKey of 7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is DSHKKTSQAPJBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-31-21-5-4-6-22-24(21)25(27-33-22)29-14-12-28(13-15-29)11-2-3-16-32-19-9-7-18-8-10-23(30)26-20(18)17-19/h4-7,9,17H,2-3,8,10-16H2,1H3,(H,26,30).
What are the key properties of 7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 466.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 25151017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).