1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide

C21H27N5O3S — CID 22513582

IUPAC1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCCOc1ccc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)cc1
InChIInChI=1S/C21H27N5O3S/c1-2-13-29-16-9-7-15(8-10-16)14-22-19(28)17-5-3-11-25(17)20-23-24-21(30-20)26-12-4-6-18(26)27/h7-10,17H,2-6,11-14H2,1H3,(H,22,28)
InChIKeyQDXKNAXYARXGDP-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.74
Rot. Bonds8

About 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide

1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 22513582) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID22513582
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCCOc1ccc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)cc1
InChIInChI=1S/C21H27N5O3S/c1-2-13-29-16-9-7-15(8-10-16)14-22-19(28)17-5-3-11-25(17)20-23-24-21(30-20)26-12-4-6-18(26)27/h7-10,17H,2-6,11-14H2,1H3,(H,22,28)
InChIKeyQDXKNAXYARXGDP-UHFFFAOYSA-N
XLogP2.74
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 22513582) is 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide is CCCOc1ccc(CNC(=O)C2CCCN2c2nnc(N3CCCC3=O)s2)cc1.
What is the InChIKey of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is QDXKNAXYARXGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-2-13-29-16-9-7-15(8-10-16)14-22-19(28)17-5-3-11-25(17)20-23-24-21(30-20)26-12-4-6-18(26)27/h7-10,17H,2-6,11-14H2,1H3,(H,22,28).
What are the key properties of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide?
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22513582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).