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

C21H25N5O3S — CID 53053968

IUPACN-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc(=O)nc2sc(N3CCCC(C)C3)nn12
InChIInChI=1S/C21H25N5O3S/c1-3-29-17-9-5-4-8-15(17)12-22-19(28)16-11-18(27)23-20-26(16)24-21(30-20)25-10-6-7-14(2)13-25/h4-5,8-9,11,14H,3,6-7,10,12-13H2,1-2H3,(H,22,28)
InChIKeyPSDXNWWQPFWYIL-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.72
Rot. Bonds6

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

N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053968) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
PubChem CID53053968
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc(=O)nc2sc(N3CCCC(C)C3)nn12
InChIInChI=1S/C21H25N5O3S/c1-3-29-17-9-5-4-8-15(17)12-22-19(28)16-11-18(27)23-20-26(16)24-21(30-20)25-10-6-7-14(2)13-25/h4-5,8-9,11,14H,3,6-7,10,12-13H2,1-2H3,(H,22,28)
InChIKeyPSDXNWWQPFWYIL-UHFFFAOYSA-N
XLogP2.72
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-ethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53054023
N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053758
2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064336
N-butyl-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053960
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-cyclooctyl-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 95064298
N-[(2-methylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053772
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-[(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
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-[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 N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053968) is N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is CCOc1ccccc1CNC(=O)c1cc(=O)nc2sc(N3CCCC(C)C3)nn12.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The InChIKey is PSDXNWWQPFWYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-3-29-17-9-5-4-8-15(17)12-22-19(28)16-11-18(27)23-20-26(16)24-21(30-20)25-10-6-7-14(2)13-25/h4-5,8-9,11,14H,3,6-7,10,12-13H2,1-2H3,(H,22,28).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).