[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate

C23H25N3O4S — CID 46267736

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1nc2ccccc2n1Cc1ccccc1)NCC1CCCO1
InChIInChI=1S/C23H25N3O4S/c27-21(24-13-18-9-6-12-29-18)15-30-22(28)16-31-23-25-19-10-4-5-11-20(19)26(23)14-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,27)
InChIKeySXLMERSODHPVFF-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.02
Rot. Bonds9

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate (PubChem CID 46267736) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
PubChem CID46267736
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1nc2ccccc2n1Cc1ccccc1)NCC1CCCO1
InChIInChI=1S/C23H25N3O4S/c27-21(24-13-18-9-6-12-29-18)15-30-22(28)16-31-23-25-19-10-4-5-11-20(19)26(23)14-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,27)
InChIKeySXLMERSODHPVFF-UHFFFAOYSA-N
XLogP3.02
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(oxolan-2-ylmethyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 2999669
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2080808
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267738
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7985398
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548384
N-[[(2S)-oxolan-2-yl]methyl]-3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanamide
CID 8850288
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
N-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-2-phenylacetamide
CID 40782962
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,2-diphenylacetate
CID 16523743
(2S)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41082919
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate (CID 46267736) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate is O=C(COC(=O)CSc1nc2ccccc2n1Cc1ccccc1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
The InChIKey is SXLMERSODHPVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c27-21(24-13-18-9-6-12-29-18)15-30-22(28)16-31-23-25-19-10-4-5-11-20(19)26(23)14-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,27).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate has a molecular weight of 439.54 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 46267736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).