(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide

C20H21N3O2S — CID 51901759

IUPAC(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
SMILESO=C(NC[C@@H]1CCCO1)[C@@H](Sc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C20H21N3O2S/c24-19(21-13-15-9-6-12-25-15)18(14-7-2-1-3-8-14)26-20-22-16-10-4-5-11-17(16)23-20/h1-5,7-8,10-11,15,18H,6,9,12-13H2,(H,21,24)(H,22,23)/t15-,18-/m0/s1
InChIKeyLAPBUUBMQYWOJC-YJBOKZPZSA-N
MW367.47 g/mol
LogP3.69
Rot. Bonds6

About (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (PubChem CID 51901759) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
PubChem CID51901759
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
SMILESO=C(NC[C@@H]1CCCO1)[C@@H](Sc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C20H21N3O2S/c24-19(21-13-15-9-6-12-25-15)18(14-7-2-1-3-8-14)26-20-22-16-10-4-5-11-17(16)23-20/h1-5,7-8,10-11,15,18H,6,9,12-13H2,(H,21,24)(H,22,23)/t15-,18-/m0/s1
InChIKeyLAPBUUBMQYWOJC-YJBOKZPZSA-N
XLogP3.69
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 96564347
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135544785
2-(1H-benzimidazol-2-ylsulfanyl)-2-phenylacetohydrazide
CID 63581501
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 41134175
(2S)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 9267993
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135547329
(3S)-3-(1H-benzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
CID 94585398
3-amino-2-methyl-N-(oxolan-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119670098
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 16810440
3-amino-3-hydroxyimino-N-(oxolan-2-ylmethyl)-2-phenylpropanamide
CID 76975426
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16539497
2-[2-(1H-benzimidazol-2-yl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 168554617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (CID 51901759) is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is O=C(NC[C@@H]1CCCO1)[C@@H](Sc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The InChIKey is LAPBUUBMQYWOJC-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-19(21-13-15-9-6-12-25-15)18(14-7-2-1-3-8-14)26-20-22-16-10-4-5-11-17(16)23-20/h1-5,7-8,10-11,15,18H,6,9,12-13H2,(H,21,24)(H,22,23)/t15-,18-/m0/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide has a molecular weight of 367.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 51901759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).