(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide

C22H27N5O4S — CID 126136195

IUPAC(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)C1
InChIInChI=1S/C22H27N5O4S/c1-3-25(4-2)20(30)14-6-5-11-26(13-14)21(31)23-15-7-8-16-17(12-15)32-22(24-16)27-18(28)9-10-19(27)29/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,23,31)/t14-/m0/s1
InChIKeySTSZFOWJBPZJSB-AWEZNQCLSA-N
MW457.56 g/mol
LogP3.06
Rot. Bonds5

About (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide

(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide (PubChem CID 126136195) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
PubChem CID126136195
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)C1
InChIInChI=1S/C22H27N5O4S/c1-3-25(4-2)20(30)14-6-5-11-26(13-14)21(31)23-15-7-8-16-17(12-15)32-22(24-16)27-18(28)9-10-19(27)29/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,23,31)/t14-/m0/s1
InChIKeySTSZFOWJBPZJSB-AWEZNQCLSA-N
XLogP3.06
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide with MolForge

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Related Compounds

N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
CID 126152037
1-N-(2,1,3-benzothiadiazol-5-yl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 2925009
(3S)-1-N-[4-[[(3S)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 40620948
1-N-[3-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3574463
1-N-(4-chlorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3697126
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1,1-di(propan-2-yl)urea
CID 126148165
3-N,3-N-diethyl-1-N-(2-methyl-1-benzofuran-5-yl)piperidine-1,3-dicarboxamide
CID 72859203
1-cyclopropyl-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126140188
3-N,3-N-diethyl-1-N-(3-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 3872908
3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 110890733
1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-hydroxyethyl)urea
CID 126142806

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide (CID 126136195) is (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide is CCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)C1.
What is the InChIKey of (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide?
The InChIKey is STSZFOWJBPZJSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-3-25(4-2)20(30)14-6-5-11-26(13-14)21(31)23-15-7-8-16-17(12-15)32-22(24-16)27-18(28)9-10-19(27)29/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,23,31)/t14-/m0/s1.
What are the key properties of (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide?
(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide has a molecular weight of 457.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 126136195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).