1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide

C17H25N5O2S2 — CID 20893117

IUPAC1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCCCSCCCNC(=O)C1CCCN1c1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C17H25N5O2S2/c1-3-9-25-10-5-7-18-15(24)13-6-4-8-21(13)17-20-22-14(23)11-12(2)19-16(22)26-17/h11,13H,3-10H2,1-2H3,(H,18,24)
InChIKeyIBSVBMDLOIEPKA-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.08
Rot. Bonds8

About 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide

1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide (PubChem CID 20893117) has the molecular formula C17H25N5O2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide
PubChem CID20893117
Molecular FormulaC17H25N5O2S2
Molecular Weight395.55 g/mol
Exact Mass395.14
IUPAC Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide
SMILESCCCSCCCNC(=O)C1CCCN1c1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C17H25N5O2S2/c1-3-9-25-10-5-7-18-15(24)13-6-4-8-21(13)17-20-22-14(23)11-12(2)19-16(22)26-17/h11,13H,3-10H2,1-2H3,(H,18,24)
InChIKeyIBSVBMDLOIEPKA-UHFFFAOYSA-N
XLogP2.08
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide (CID 20893117) is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide is CCCSCCCNC(=O)C1CCCN1c1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is IBSVBMDLOIEPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S2/c1-3-9-25-10-5-7-18-15(24)13-6-4-8-21(13)17-20-22-14(23)11-12(2)19-16(22)26-17/h11,13H,3-10H2,1-2H3,(H,18,24).
What are the key properties of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide?
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propylsulfanylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 20893117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).