N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide

C22H25N3O3S2 — CID 17435372

IUPACN-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
SMILESCCCN(C(=O)CSc1nc2ccccc2n1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H25N3O3S2/c1-2-13-24(18-12-14-30(27,28)16-18)21(26)15-29-22-23-19-10-6-7-11-20(19)25(22)17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3
InChIKeyLOKNBIBXSPXWKT-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.54
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide (PubChem CID 17435372) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
PubChem CID17435372
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
SMILESCCCN(C(=O)CSc1nc2ccccc2n1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H25N3O3S2/c1-2-13-24(18-12-14-30(27,28)16-18)21(26)15-29-22-23-19-10-6-7-11-20(19)25(22)17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3
InChIKeyLOKNBIBXSPXWKT-UHFFFAOYSA-N
XLogP3.54
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 8787283
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 42985690
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 41117930
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40987402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7756953
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 42974754
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 40797681
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 9440891
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9291786
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide (CID 17435372) is N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide is CCCN(C(=O)CSc1nc2ccccc2n1-c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide?
The InChIKey is LOKNBIBXSPXWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-2-13-24(18-12-14-30(27,28)16-18)21(26)15-29-22-23-19-10-6-7-11-20(19)25(22)17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide has a molecular weight of 443.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide is sourced from PubChem (CID 17435372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).