4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one

C25H31N3O3S — CID 135869305

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one
SMILESCc1ccc(CCC2CCN(C(=O)CCC/N=C3\NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-19-8-10-20(11-9-19)12-13-21-14-17-28(18-15-21)24(29)7-4-16-26-25-22-5-2-3-6-23(22)32(30,31)27-25/h2-3,5-6,8-11,21H,4,7,12-18H2,1H3,(H,26,27)
InChIKeyZFCHNMPDNPZREH-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.69
Rot. Bonds7

About 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one (PubChem CID 135869305) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one
PubChem CID135869305
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one
SMILESCc1ccc(CCC2CCN(C(=O)CCC/N=C3\NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-19-8-10-20(11-9-19)12-13-21-14-17-28(18-15-21)24(29)7-4-16-26-25-22-5-2-3-6-23(22)32(30,31)27-25/h2-3,5-6,8-11,21H,4,7,12-18H2,1H3,(H,26,27)
InChIKeyZFCHNMPDNPZREH-UHFFFAOYSA-N
XLogP3.69
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one (CID 135869305) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one is Cc1ccc(CCC2CCN(C(=O)CCC/N=C3\NS(=O)(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one?
The InChIKey is ZFCHNMPDNPZREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-19-8-10-20(11-9-19)12-13-21-14-17-28(18-15-21)24(29)7-4-16-26-25-22-5-2-3-6-23(22)32(30,31)27-25/h2-3,5-6,8-11,21H,4,7,12-18H2,1H3,(H,26,27).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one has a molecular weight of 453.61 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 135869305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).