N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide

C19H25N5O4S — CID 22513593

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
SMILESCOc1ccc(CCNC(=O)CN(C)c2nnc(N3CCCC3=O)s2)cc1OC
InChIInChI=1S/C19H25N5O4S/c1-23(18-21-22-19(29-18)24-10-4-5-17(24)26)12-16(25)20-9-8-13-6-7-14(27-2)15(11-13)28-3/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,20,25)
InChIKeyGURRLRGNNRMVNF-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.48
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (PubChem CID 22513593) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
PubChem CID22513593
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
SMILESCOc1ccc(CCNC(=O)CN(C)c2nnc(N3CCCC3=O)s2)cc1OC
InChIInChI=1S/C19H25N5O4S/c1-23(18-21-22-19(29-18)24-10-4-5-17(24)26)12-16(25)20-9-8-13-6-7-14(27-2)15(11-13)28-3/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,20,25)
InChIKeyGURRLRGNNRMVNF-UHFFFAOYSA-N
XLogP1.48
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-N'-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1623260
N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 2215518
N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513382
2-((5-acetamido-1,3,4-thiadiazol-2-yl)thio)-N-(3,4-dimethoxyphenethyl)acetamide
CID 2181028
3-(2-(3,4-Dimethoxyphenyl)ethyl)-5-(propan-2-yl)-2-sulfanylideneimidazolidin-4-one
CID 3860937
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-N'-(5-propyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1625073
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-N'-(5-ethyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 2022191
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-homoveratryl-5-keto-pyrrolidine-3-carboxamide
CID 25162099
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 24979546
(E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 6478811
N-(5-((2-((3,4-dimethoxyphenethyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 16807529
(2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 92750446

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (CID 22513593) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is COc1ccc(CCNC(=O)CN(C)c2nnc(N3CCCC3=O)s2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The InChIKey is GURRLRGNNRMVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-23(18-21-22-19(29-18)24-10-4-5-17(24)26)12-16(25)20-9-8-13-6-7-14(27-2)15(11-13)28-3/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,20,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide has a molecular weight of 419.51 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is sourced from PubChem (CID 22513593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).