N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide

C18H18N4O4S — CID 9463404

IUPACN-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)NC(=O)c3cccn3C)o2)cc1
InChIInChI=1S/C18H18N4O4S/c1-22-9-3-4-14(22)17(24)19-15(23)11-27-18-21-20-16(26-18)10-12-5-7-13(25-2)8-6-12/h3-9H,10-11H2,1-2H3,(H,19,23,24)
InChIKeyJCHHRMOPYCYDPI-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.06
Rot. Bonds7

About N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide

N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 9463404) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
PubChem CID9463404
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)NC(=O)c3cccn3C)o2)cc1
InChIInChI=1S/C18H18N4O4S/c1-22-9-3-4-14(22)17(24)19-15(23)11-27-18-21-20-16(26-18)10-12-5-7-13(25-2)8-6-12/h3-9H,10-11H2,1-2H3,(H,19,23,24)
InChIKeyJCHHRMOPYCYDPI-UHFFFAOYSA-N
XLogP2.06
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 8510246
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7800736
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2032833
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
4-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7800905
N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857
N-[2-(4-chlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800729
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
N-(2-chloro-4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800889
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1174649

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide (CID 9463404) is N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide is COc1ccc(Cc2nnc(SCC(=O)NC(=O)c3cccn3C)o2)cc1.
What is the InChIKey of N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is JCHHRMOPYCYDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-22-9-3-4-14(22)17(24)19-15(23)11-27-18-21-20-16(26-18)10-12-5-7-13(25-2)8-6-12/h3-9H,10-11H2,1-2H3,(H,19,23,24).
What are the key properties of N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide?
N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 9463404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).