2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide

C26H31N3O3S — CID 112789911

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2ccccc2SCc2c(C)noc2C)N2CCCC2)cc1
InChIInChI=1S/C26H31N3O3S/c1-18-23(19(2)32-28-18)17-33-25-9-5-4-8-22(25)26(30)27-16-24(29-14-6-7-15-29)20-10-12-21(31-3)13-11-20/h4-5,8-13,24H,6-7,14-17H2,1-3H3,(H,27,30)
InChIKeyGYIHVDNAXIJMDN-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.16
Rot. Bonds9

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 112789911) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
PubChem CID112789911
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2ccccc2SCc2c(C)noc2C)N2CCCC2)cc1
InChIInChI=1S/C26H31N3O3S/c1-18-23(19(2)32-28-18)17-33-25-9-5-4-8-22(25)26(30)27-16-24(29-14-6-7-15-29)20-10-12-21(31-3)13-11-20/h4-5,8-13,24H,6-7,14-17H2,1-3H3,(H,27,30)
InChIKeyGYIHVDNAXIJMDN-UHFFFAOYSA-N
XLogP5.16
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzamide
CID 55331734
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 31703237
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide
CID 52785498
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 112789910
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 35437433
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 31325172
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 55331292
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-phenylbutyl)benzamide
CID 51190356
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 40844596
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide;hydrochloride
CID 52985345
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,3-dimethylbenzamide
CID 35047300
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide (CID 112789911) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide is COc1ccc(C(CNC(=O)c2ccccc2SCc2c(C)noc2C)N2CCCC2)cc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is GYIHVDNAXIJMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-18-23(19(2)32-28-18)17-33-25-9-5-4-8-22(25)26(30)27-16-24(29-14-6-7-15-29)20-10-12-21(31-3)13-11-20/h4-5,8-13,24H,6-7,14-17H2,1-3H3,(H,27,30).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 465.62 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 112789911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).