N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide

C20H22N4O5S2 — CID 3242430

IUPACN-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1OC
InChIInChI=1S/C20H22N4O5S2/c1-27-14-6-5-13(10-15(14)28-2)7-8-21-17(25)12-31-20-24-23-18(29-20)11-22-19(26)16-4-3-9-30-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyVKZNLKXYXKGBOP-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.53
Rot. Bonds11

About N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 3242430) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
PubChem CID3242430
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC NameN-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1OC
InChIInChI=1S/C20H22N4O5S2/c1-27-14-6-5-13(10-15(14)28-2)7-8-21-17(25)12-31-20-24-23-18(29-20)11-22-19(26)16-4-3-9-30-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyVKZNLKXYXKGBOP-UHFFFAOYSA-N
XLogP2.53
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide (CID 3242430) is N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide is COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1OC.
What is the InChIKey of N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is VKZNLKXYXKGBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-27-14-6-5-13(10-15(14)28-2)7-8-21-17(25)12-31-20-24-23-18(29-20)11-22-19(26)16-4-3-9-30-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3242430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).