1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one

C23H24N4O2S — CID 55456282

IUPAC1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CCC(=O)N2CCCC2c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C23H24N4O2S/c1-2-25-17-9-4-5-10-18(17)27(23(25)29)15-13-21(28)26-14-7-11-19(26)22-24-16-8-3-6-12-20(16)30-22/h3-6,8-10,12,19H,2,7,11,13-15H2,1H3
InChIKeyYCVTYESYENBKBE-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.19
Rot. Bonds5

About 1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one

1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one (PubChem CID 55456282) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
PubChem CID55456282
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CCC(=O)N2CCCC2c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C23H24N4O2S/c1-2-25-17-9-4-5-10-18(17)27(23(25)29)15-13-21(28)26-14-7-11-19(26)22-24-16-8-3-6-12-20(16)30-22/h3-6,8-10,12,19H,2,7,11,13-15H2,1H3
InChIKeyYCVTYESYENBKBE-UHFFFAOYSA-N
XLogP4.19
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 41105401
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-indol-1-ylpropan-1-one
CID 31791984
3-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 45353979
4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 25380195
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9204142
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41144846
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 41137647
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 9209113
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one (CID 55456282) is 1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n(CCC(=O)N2CCCC2c2nc3ccccc3s2)c2ccccc21.
What is the InChIKey of 1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one?
The InChIKey is YCVTYESYENBKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-2-25-17-9-4-5-10-18(17)27(23(25)29)15-13-21(28)26-14-7-11-19(26)22-24-16-8-3-6-12-20(16)30-22/h3-6,8-10,12,19H,2,7,11,13-15H2,1H3.
What are the key properties of 1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one?
1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one has a molecular weight of 420.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 55456282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).