1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide

C18H24N4O4S2 — CID 135583667

IUPAC1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide
SMILESCSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCCC(C(N)=O)C1
InChIInChI=1S/C18H24N4O4S2/c1-27-10-8-14(18(24)22-9-4-5-12(11-22)16(19)23)20-17-13-6-2-3-7-15(13)28(25,26)21-17/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H2,19,23)(H,20,21)
InChIKeyVBNIEWXSRIGWQC-UHFFFAOYSA-N
MW424.55 g/mol
LogP0.57
Rot. Bonds6

About 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide

1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide (PubChem CID 135583667) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide
PubChem CID135583667
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Name1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide
SMILESCSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCCC(C(N)=O)C1
InChIInChI=1S/C18H24N4O4S2/c1-27-10-8-14(18(24)22-9-4-5-12(11-22)16(19)23)20-17-13-6-2-3-7-15(13)28(25,26)21-17/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H2,19,23)(H,20,21)
InChIKeyVBNIEWXSRIGWQC-UHFFFAOYSA-N
XLogP0.57
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide (CID 135583667) is 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide is CSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide?
The InChIKey is VBNIEWXSRIGWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-27-10-8-14(18(24)22-9-4-5-12(11-22)16(19)23)20-17-13-6-2-3-7-15(13)28(25,26)21-17/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H2,19,23)(H,20,21).
What are the key properties of 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide?
1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 135583667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).