2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide

C27H33N5O2S — CID 117083071

IUPAC2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C27H33N5O2S/c33-25-8-4-14-32(25)15-5-13-28-26(34)21-9-10-23-24(18-21)35-27(30-23)29-22-11-16-31(17-12-22)19-20-6-2-1-3-7-20/h1-3,6-7,9-10,18,22H,4-5,8,11-17,19H2,(H,28,34)(H,29,30)
InChIKeyCZJRSWHGWFEASN-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.12
Rot. Bonds9

About 2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide

2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 117083071) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
PubChem CID117083071
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C27H33N5O2S/c33-25-8-4-14-32(25)15-5-13-28-26(34)21-9-10-23-24(18-21)35-27(30-23)29-22-11-16-31(17-12-22)19-20-6-2-1-3-7-20/h1-3,6-7,9-10,18,22H,4-5,8,11-17,19H2,(H,28,34)(H,29,30)
InChIKeyCZJRSWHGWFEASN-UHFFFAOYSA-N
XLogP4.12
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-benzylpiperidin-4-yl)amino]-N-propyl-1,3-benzothiazole-6-carboxamide
CID 117084306
2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117090279
N-[2-(4-hydroxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117085815
N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117094575
1-[3-[[2-amino-6-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117087297
N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117094377
2-benzyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-5-carboxamide
CID 42122386
N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide
CID 117091557
N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-4-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117083358
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3-benzothiadiazole-5-carboxamide
CID 6620451
N-(1-benzylpiperidin-4-yl)-2-thiophen-2-yl-1,3-benzothiazole-6-carboxamide
CID 117088807
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide (CID 117083071) is 2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide is O=C(NCCCN1CCCC1=O)c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is CZJRSWHGWFEASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c33-25-8-4-14-32(25)15-5-13-28-26(34)21-9-10-23-24(18-21)35-27(30-23)29-22-11-16-31(17-12-22)19-20-6-2-1-3-7-20/h1-3,6-7,9-10,18,22H,4-5,8,11-17,19H2,(H,28,34)(H,29,30).
What are the key properties of 2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide?
2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117083071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).