2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C17H19N5O2S2 — CID 95064336

IUPAC2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESC[C@@H]1CCCN(c2nn3c(C(=O)NCc4cccs4)cc(=O)nc3s2)C1
InChIInChI=1S/C17H19N5O2S2/c1-11-4-2-6-21(10-11)17-20-22-13(8-14(23)19-16(22)26-17)15(24)18-9-12-5-3-7-25-12/h3,5,7-8,11H,2,4,6,9-10H2,1H3,(H,18,24)/t11-/m1/s1
InChIKeyAAZQYNBASNJMBM-LLVKDONJSA-N
MW389.51 g/mol
LogP2.38
Rot. Bonds4

About 2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 95064336) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
PubChem CID95064336
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESC[C@@H]1CCCN(c2nn3c(C(=O)NCc4cccs4)cc(=O)nc3s2)C1
InChIInChI=1S/C17H19N5O2S2/c1-11-4-2-6-21(10-11)17-20-22-13(8-14(23)19-16(22)26-17)15(24)18-9-12-5-3-7-25-12/h3,5,7-8,11H,2,4,6,9-10H2,1H3,(H,18,24)/t11-/m1/s1
InChIKeyAAZQYNBASNJMBM-LLVKDONJSA-N
XLogP2.38
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-oxo-2-piperidin-1-yl-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053747
N-(furan-2-ylmethyl)-2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064303
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064406
N-butyl-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053960
N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053968
2-[(3S)-3-methylpiperidin-1-yl]-N-(2-morpholin-4-ylethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064349
N-[2-(4-chlorophenyl)ethyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053930
2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53023949
N-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064298
2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064376
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064374
N-[2-(1H-indol-3-yl)ethyl]-2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 93052897

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 95064336) is 2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is C[C@@H]1CCCN(c2nn3c(C(=O)NCc4cccs4)cc(=O)nc3s2)C1.
What is the InChIKey of 2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The InChIKey is AAZQYNBASNJMBM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-11-4-2-6-21(10-11)17-20-22-13(8-14(23)19-16(22)26-17)15(24)18-9-12-5-3-7-25-12/h3,5,7-8,11H,2,4,6,9-10H2,1H3,(H,18,24)/t11-/m1/s1.
What are the key properties of 2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 389.51 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 95064336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).