1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide

C22H32N4O3S — CID 55718213

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCC1CCCN(CCCNC(=O)C2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)C1
InChIInChI=1S/C22H32N4O3S/c1-17-7-4-12-25(15-17)13-6-11-23-22(27)18-8-5-14-26(16-18)21-19-9-2-3-10-20(19)30(28,29)24-21/h2-3,9-10,17-18H,4-8,11-16H2,1H3,(H,23,27)
InChIKeySJFPZDVNLIVNAO-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.09
Rot. Bonds5

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 55718213) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID55718213
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCC1CCCN(CCCNC(=O)C2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)C1
InChIInChI=1S/C22H32N4O3S/c1-17-7-4-12-25(15-17)13-6-11-23-22(27)18-8-5-14-26(16-18)21-19-9-2-3-10-20(19)30(28,29)24-21/h2-3,9-10,17-18H,4-8,11-16H2,1H3,(H,23,27)
InChIKeySJFPZDVNLIVNAO-UHFFFAOYSA-N
XLogP2.09
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658
N-(cyclopentylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55612567
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 35009035
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007684
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007682
N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 92888526
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide
CID 55613127
(3R)-N-(3,5-difluorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 26003328
2-acetamidoethyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 9110818
(3S)-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 124839677

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide (CID 55718213) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide is CC1CCCN(CCCNC(=O)C2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)C1.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is SJFPZDVNLIVNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-17-7-4-12-25(15-17)13-6-11-23-22(27)18-8-5-14-26(16-18)21-19-9-2-3-10-20(19)30(28,29)24-21/h2-3,9-10,17-18H,4-8,11-16H2,1H3,(H,23,27).
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 55718213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).