N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

C17H23N3O4S2 — CID 9198159

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCOCCN(C(=O)CSc1nc2ccc(C)cc2[nH]1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O4S2/c1-12-3-4-14-15(9-12)19-17(18-14)25-10-16(21)20(6-7-24-2)13-5-8-26(22,23)11-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyYSFGYUHFXYTCAI-CYBMUJFWSA-N
MW397.52 g/mol
LogP1.63
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 9198159) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID9198159
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCOCCN(C(=O)CSc1nc2ccc(C)cc2[nH]1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O4S2/c1-12-3-4-14-15(9-12)19-17(18-14)25-10-16(21)20(6-7-24-2)13-5-8-26(22,23)11-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyYSFGYUHFXYTCAI-CYBMUJFWSA-N
XLogP1.63
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4817976
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7247491
N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4818026
N-cyclohexyl-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 23849471
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7374673
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40565640
N-(1,1-dioxothian-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 91783867
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7374604
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41082670
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41082668
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 42886301
N,N-diethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 891266

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 9198159) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is COCCN(C(=O)CSc1nc2ccc(C)cc2[nH]1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is YSFGYUHFXYTCAI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-12-3-4-14-15(9-12)19-17(18-14)25-10-16(21)20(6-7-24-2)13-5-8-26(22,23)11-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,18,19)/t13-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 397.52 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 9198159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).