2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane

C36H39N3O5S — CID 158336586

IUPAC2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane
SMILESCOc1ccc(COc2cccc([C@@H](CN3CCCC3)NC(=O)Cc3ccc4oc(=O)n(Cc5ccccc5)c4c3)c2)cc1.S
InChIInChI=1S/C36H37N3O5.H2S/c1-42-30-15-12-27(13-16-30)25-43-31-11-7-10-29(22-31)32(24-38-18-5-6-19-38)37-35(40)21-28-14-17-34-33(20-28)39(36(41)44-34)23-26-8-3-2-4-9-26;/h2-4,7-17,20,22,32H,5-6,18-19,21,23-25H2,1H3,(H,37,40);1H2/t32-;/m1./s1
InChIKeyGQQRUQLCLYPXAF-RYWNGCACSA-N
MW625.79 g/mol
LogP5.84
Rot. Bonds12

About 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane

2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane (PubChem CID 158336586) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane.

Molecular Properties

Compound Name2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane
PubChem CID158336586
Molecular FormulaC36H39N3O5S
Molecular Weight625.79 g/mol
Exact Mass625.26
IUPAC Name2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane
SMILESCOc1ccc(COc2cccc([C@@H](CN3CCCC3)NC(=O)Cc3ccc4oc(=O)n(Cc5ccccc5)c4c3)c2)cc1.S
InChIInChI=1S/C36H37N3O5.H2S/c1-42-30-15-12-27(13-16-30)25-43-31-11-7-10-29(22-31)32(24-38-18-5-6-19-38)37-35(40)21-28-14-17-34-33(20-28)39(36(41)44-34)23-26-8-3-2-4-9-26;/h2-4,7-17,20,22,32H,5-6,18-19,21,23-25H2,1H3,(H,37,40);1H2/t32-;/m1./s1
InChIKeyGQQRUQLCLYPXAF-RYWNGCACSA-N
XLogP5.84
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane with MolForge

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Related Compounds

2-(3-methoxyphenyl)-N-(2-morpholin-4-yl-1-phenylethyl)acetamide
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CID 66685367
N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane
CID 159525271
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenyl-2-piperidin-1-ylethyl)propanamide
CID 110244360
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067029
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 58374002
3-benzyl-2-oxo-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53067044
2-(1-benzofuran-3-yl)-N-methyl-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 18789837
3-[(3-hydroxyphenyl)methyl]-5-methoxy-1,3-benzoxazol-2-one
CID 46946073
1-(4-methoxyphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56645217
2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78820196
N-[(4-methoxyphenyl)methyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 4551423

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane?
The IUPAC name of 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane (CID 158336586) is 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane.
What is the SMILES notation for 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane?
The canonical SMILES for 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane is COc1ccc(COc2cccc([C@@H](CN3CCCC3)NC(=O)Cc3ccc4oc(=O)n(Cc5ccccc5)c4c3)c2)cc1.S.
What is the InChIKey of 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane?
The InChIKey is GQQRUQLCLYPXAF-RYWNGCACSA-N. The full InChI is InChI=1S/C36H37N3O5.H2S/c1-42-30-15-12-27(13-16-30)25-43-31-11-7-10-29(22-31)32(24-38-18-5-6-19-38)37-35(40)21-28-14-17-34-33(20-28)39(36(41)44-34)23-26-8-3-2-4-9-26;/h2-4,7-17,20,22,32H,5-6,18-19,21,23-25H2,1H3,(H,37,40);1H2/t32-;/m1./s1.
What are the key properties of 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane?
2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane has a molecular weight of 625.79 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane is sourced from PubChem (CID 158336586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).