2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

C20H23N5O2S — CID 92724296

IUPAC2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC[C@H]1CCCN(c2nn3c(=O)c(C(=O)NCCc4ccccc4)cnc3s2)C1
InChIInChI=1S/C20H23N5O2S/c1-14-6-5-11-24(13-14)20-23-25-18(27)16(12-22-19(25)28-20)17(26)21-10-9-15-7-3-2-4-8-15/h2-4,7-8,12,14H,5-6,9-11,13H2,1H3,(H,21,26)/t14-/m0/s1
InChIKeyWVPDCIGAXKESOI-AWEZNQCLSA-N
MW397.50 g/mol
LogP2.36
Rot. Bonds5

About 2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 92724296) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID92724296
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC[C@H]1CCCN(c2nn3c(=O)c(C(=O)NCCc4ccccc4)cnc3s2)C1
InChIInChI=1S/C20H23N5O2S/c1-14-6-5-11-24(13-14)20-23-25-18(27)16(12-22-19(25)28-20)17(26)21-10-9-15-7-3-2-4-8-15/h2-4,7-8,12,14H,5-6,9-11,13H2,1H3,(H,21,26)/t14-/m0/s1
InChIKeyWVPDCIGAXKESOI-AWEZNQCLSA-N
XLogP2.36
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (CID 92724296) is 2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is C[C@H]1CCCN(c2nn3c(=O)c(C(=O)NCCc4ccccc4)cnc3s2)C1.
What is the InChIKey of 2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is WVPDCIGAXKESOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14-6-5-11-24(13-14)20-23-25-18(27)16(12-22-19(25)28-20)17(26)21-10-9-15-7-3-2-4-8-15/h2-4,7-8,12,14H,5-6,9-11,13H2,1H3,(H,21,26)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylpiperidin-1-yl]-5-oxo-N-(2-phenylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 92724296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).