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

C19H25N5O3S — CID 22513632

IUPACN-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
SMILESCCOc1ccc(CCNC(=O)CN(C)c2nnc(N3CCCC3=O)s2)cc1
InChIInChI=1S/C19H25N5O3S/c1-3-27-15-8-6-14(7-9-15)10-11-20-16(25)13-23(2)18-21-22-19(28-18)24-12-4-5-17(24)26/h6-9H,3-5,10-13H2,1-2H3,(H,20,25)
InChIKeyABBUFGNGTPJLIA-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.86
Rot. Bonds9

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

N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (PubChem CID 22513632) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
PubChem CID22513632
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide
SMILESCCOc1ccc(CCNC(=O)CN(C)c2nnc(N3CCCC3=O)s2)cc1
InChIInChI=1S/C19H25N5O3S/c1-3-27-15-8-6-14(7-9-15)10-11-20-16(25)13-23(2)18-21-22-19(28-18)24-12-4-5-17(24)26/h6-9H,3-5,10-13H2,1-2H3,(H,20,25)
InChIKeyABBUFGNGTPJLIA-UHFFFAOYSA-N
XLogP1.86
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide (CID 22513632) is N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is CCOc1ccc(CCNC(=O)CN(C)c2nnc(N3CCCC3=O)s2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
The InChIKey is ABBUFGNGTPJLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-3-27-15-8-6-14(7-9-15)10-11-20-16(25)13-23(2)18-21-22-19(28-18)24-12-4-5-17(24)26/h6-9H,3-5,10-13H2,1-2H3,(H,20,25).
What are the key properties of N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide?
N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide has a molecular weight of 403.51 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)ethyl]-2-[methyl-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]amino]acetamide is sourced from PubChem (CID 22513632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).