2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C20H21N3O3S2 — CID 40565640

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21N3O3S2/c24-19(13-27-20-21-17-8-4-5-9-18(17)22-20)23(12-15-6-2-1-3-7-15)16-10-11-28(25,26)14-16/h1-9,16H,10-14H2,(H,21,22)/t16-/m1/s1
InChIKeyGENTVGJLHGTYIM-MRXNPFEDSA-N
MW415.54 g/mol
LogP2.87
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 40565640) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID40565640
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21N3O3S2/c24-19(13-27-20-21-17-8-4-5-9-18(17)22-20)23(12-15-6-2-1-3-7-15)16-10-11-28(25,26)14-16/h1-9,16H,10-14H2,(H,21,22)/t16-/m1/s1
InChIKeyGENTVGJLHGTYIM-MRXNPFEDSA-N
XLogP2.87
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 42886301
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7374599
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7374604
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 41014358
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 41143927
N-benzyl-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9373620
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4817976
N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4818026
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 9198159
2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentyl-N-(furan-2-ylmethyl)acetamide
CID 86982265
N-benzyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17430117
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41081972

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 40565640) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(CSc1nc2ccccc2[nH]1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is GENTVGJLHGTYIM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c24-19(13-27-20-21-17-8-4-5-9-18(17)22-20)23(12-15-6-2-1-3-7-15)16-10-11-28(25,26)14-16/h1-9,16H,10-14H2,(H,21,22)/t16-/m1/s1.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 415.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 40565640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).