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

C17H27N5O2S2 — CID 22513577

IUPAC1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCCCSCCCNC(=O)C1CCCN1c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C17H27N5O2S2/c1-2-11-25-12-5-8-18-15(24)13-6-3-9-21(13)16-19-20-17(26-16)22-10-4-7-14(22)23/h13H,2-12H2,1H3,(H,18,24)
InChIKeyJDJVKKAZNLTNDF-UHFFFAOYSA-N
MW397.57 g/mol
LogP2.28
Rot. Bonds9

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

1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide (PubChem CID 22513577) has the molecular formula C17H27N5O2S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide
PubChem CID22513577
Molecular FormulaC17H27N5O2S2
Molecular Weight397.57 g/mol
Exact Mass397.16
IUPAC Name1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCCCSCCCNC(=O)C1CCCN1c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C17H27N5O2S2/c1-2-11-25-12-5-8-18-15(24)13-6-3-9-21(13)16-19-20-17(26-16)22-10-4-7-14(22)23/h13H,2-12H2,1H3,(H,18,24)
InChIKeyJDJVKKAZNLTNDF-UHFFFAOYSA-N
XLogP2.28
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide (CID 22513577) is 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide is CCCSCCCNC(=O)C1CCCN1c1nnc(N2CCCC2=O)s1.
What is the InChIKey of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is JDJVKKAZNLTNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S2/c1-2-11-25-12-5-8-18-15(24)13-6-3-9-21(13)16-19-20-17(26-16)22-10-4-7-14(22)23/h13H,2-12H2,1H3,(H,18,24).
What are the key properties of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide?
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 397.57 g/mol, XLogP of 2.28, 9 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-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 22513577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).