N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide

C20H29N3O4S2 — CID 42974754

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCCCCN(C(=O)CSc1nc2ccccc2n1CCOC)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29N3O4S2/c1-3-4-10-22(16-9-13-29(25,26)15-16)19(24)14-28-20-21-17-7-5-6-8-18(17)23(20)11-12-27-2/h5-8,16H,3-4,9-15H2,1-2H3
InChIKeyHTVXPWRWCHFJIQ-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.59
Rot. Bonds10

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 42974754) has the molecular formula C20H29N3O4S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID42974754
Molecular FormulaC20H29N3O4S2
Molecular Weight439.60 g/mol
Exact Mass439.16
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCCCCN(C(=O)CSc1nc2ccccc2n1CCOC)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29N3O4S2/c1-3-4-10-22(16-9-13-29(25,26)15-16)19(24)14-28-20-21-17-7-5-6-8-18(17)23(20)11-12-27-2/h5-8,16H,3-4,9-15H2,1-2H3
InChIKeyHTVXPWRWCHFJIQ-UHFFFAOYSA-N
XLogP2.59
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylimidazo[4,5-c]pyridin-2-yl)sulfanylacetamide
CID 97098512
N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 17435372
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 40797681
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4818009
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55507951
2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4881986
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505834
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55355160
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18204600
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 9288705
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide (CID 42974754) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide is CCCCN(C(=O)CSc1nc2ccccc2n1CCOC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is HTVXPWRWCHFJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S2/c1-3-4-10-22(16-9-13-29(25,26)15-16)19(24)14-28-20-21-17-7-5-6-8-18(17)23(20)11-12-27-2/h5-8,16H,3-4,9-15H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 439.60 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 42974754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).