2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide

C23H26N4O3S — CID 117090279

IUPAC2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ccc2nc(NCCCN3CCCC3=O)sc2c1
InChIInChI=1S/C23H26N4O3S/c28-21-8-4-13-27(21)14-5-11-25-23-26-19-10-9-17(16-20(19)31-23)22(29)24-12-15-30-18-6-2-1-3-7-18/h1-3,6-7,9-10,16H,4-5,8,11-15H2,(H,24,29)(H,25,26)
InChIKeyCCHTZMKBYMMXDH-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.53
Rot. Bonds10

About 2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide

2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 117090279) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID117090279
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ccc2nc(NCCCN3CCCC3=O)sc2c1
InChIInChI=1S/C23H26N4O3S/c28-21-8-4-13-27(21)14-5-11-25-23-26-19-10-9-17(16-20(19)31-23)22(29)24-12-15-30-18-6-2-1-3-7-18/h1-3,6-7,9-10,16H,4-5,8,11-15H2,(H,24,29)(H,25,26)
InChIKeyCCHTZMKBYMMXDH-UHFFFAOYSA-N
XLogP3.53
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.53
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

N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117094377
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
2-[(1-benzylpiperidin-4-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 117083071
N-(2-phenoxyethyl)-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088450
2-[(4-hydroxycyclohexyl)amino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide
CID 117092147
N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 117084547
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3-benzothiadiazole-5-carboxamide
CID 6620451
2-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 117093864
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
4-[(2-oxopyrrolidin-1-yl)methyl]-N-(4-phenoxybutyl)benzamide
CID 47013997

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide (CID 117090279) is 2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide is O=C(NCCOc1ccccc1)c1ccc2nc(NCCCN3CCCC3=O)sc2c1.
What is the InChIKey of 2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is CCHTZMKBYMMXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-21-8-4-13-27(21)14-5-11-25-23-26-19-10-9-17(16-20(19)31-23)22(29)24-12-15-30-18-6-2-1-3-7-18/h1-3,6-7,9-10,16H,4-5,8,11-15H2,(H,24,29)(H,25,26).
What are the key properties of 2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide?
2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-(2-phenoxyethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117090279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).