2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C19H19N3O3S — CID 25347930

IUPAC2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESC[C@H](SCC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19N3O3S/c1-12(19-21-14-4-2-3-5-15(14)22-19)26-10-18(23)20-9-13-6-7-16-17(8-13)25-11-24-16/h2-8,12H,9-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyMEPZVAFWRZUOLN-LBPRGKRZSA-N
MW369.45 g/mol
LogP3.40
Rot. Bonds6

About 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 25347930) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID25347930
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESC[C@H](SCC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19N3O3S/c1-12(19-21-14-4-2-3-5-15(14)22-19)26-10-18(23)20-9-13-6-7-16-17(8-13)25-11-24-16/h2-8,12H,9-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyMEPZVAFWRZUOLN-LBPRGKRZSA-N
XLogP3.40
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 112794844
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 86907323
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 41282914
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 71827898
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111560551
4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid
CID 119352431
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 112790575
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439314
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 74246041

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 25347930) is 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide is C[C@H](SCC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is MEPZVAFWRZUOLN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12(19-21-14-4-2-3-5-15(14)22-19)26-10-18(23)20-9-13-6-7-16-17(8-13)25-11-24-16/h2-8,12H,9-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 369.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 25347930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).