2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one

C19H27N3O3S — CID 135583660

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one
SMILESCCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCC(C)CC1
InChIInChI=1S/C19H27N3O3S/c1-4-14(3)17(19(23)22-11-9-13(2)10-12-22)20-18-15-7-5-6-8-16(15)26(24,25)21-18/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,20,21)
InChIKeyGZWQWRGAQSETGZ-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.40
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one (PubChem CID 135583660) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one
PubChem CID135583660
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one
SMILESCCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCC(C)CC1
InChIInChI=1S/C19H27N3O3S/c1-4-14(3)17(19(23)22-11-9-13(2)10-12-22)20-18-15-7-5-6-8-16(15)26(24,25)21-18/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,20,21)
InChIKeyGZWQWRGAQSETGZ-UHFFFAOYSA-N
XLogP2.40
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Isobutyryl-1-piperazinyl)-1,2-benzisothiazole 1,1-dioxide
CID 685567
1-[4-(1,1-Dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one
CID 742754
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide
CID 135549158
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 135512265
1-[2-[(1,1-Dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide
CID 135583667
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 135585128
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide
CID 135512280
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propan-1-one
CID 135519940
4-[(1,1-Dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one
CID 135869305
2-[(1,1-Dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 45796007
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 135550921
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N-diethylpiperidine-3-carboxamide
CID 16259387

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one (CID 135583660) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one is CCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCC(C)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one?
The InChIKey is GZWQWRGAQSETGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-14(3)17(19(23)22-11-9-13(2)10-12-22)20-18-15-7-5-6-8-16(15)26(24,25)21-18/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,20,21).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one has a molecular weight of 377.51 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 135583660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).