(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide

C17H21N3O2S2 — CID 8852636

IUPAC(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)CCCSc2nc3ccccc3s2)C1
InChIInChI=1S/C17H21N3O2S2/c18-16(22)12-5-3-9-20(11-12)15(21)8-4-10-23-17-19-13-6-1-2-7-14(13)24-17/h1-2,6-7,12H,3-5,8-11H2,(H2,18,22)/t12-/m0/s1
InChIKeyCJDXGRSLLIBIFS-LBPRGKRZSA-N
MW363.51 g/mol
LogP2.89
Rot. Bonds6

About (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide

(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide (PubChem CID 8852636) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
PubChem CID8852636
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)CCCSc2nc3ccccc3s2)C1
InChIInChI=1S/C17H21N3O2S2/c18-16(22)12-5-3-9-20(11-12)15(21)8-4-10-23-17-19-13-6-1-2-7-14(13)24-17/h1-2,6-7,12H,3-5,8-11H2,(H2,18,22)/t12-/m0/s1
InChIKeyCJDXGRSLLIBIFS-LBPRGKRZSA-N
XLogP2.89
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 8578622
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
CID 9006524
1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide
CID 55813205
(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 9119006
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 16550647
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257190
[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea
CID 9224007
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
(3S)-1-[4-(2-phenylethoxy)butanoyl]piperidine-3-carboxamide
CID 95382682
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide (CID 8852636) is (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)CCCSc2nc3ccccc3s2)C1.
What is the InChIKey of (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide?
The InChIKey is CJDXGRSLLIBIFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c18-16(22)12-5-3-9-20(11-12)15(21)8-4-10-23-17-19-13-6-1-2-7-14(13)24-17/h1-2,6-7,12H,3-5,8-11H2,(H2,18,22)/t12-/m0/s1.
What are the key properties of (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide?
(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide has a molecular weight of 363.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 8852636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).