N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C18H27N7O2S — CID 53053760

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(=O)nc3sc(N4CCCCC4)nn23)CC1
InChIInChI=1S/C18H27N7O2S/c1-22-9-11-23(12-10-22)8-5-19-16(27)14-13-15(26)20-17-25(14)21-18(28-17)24-6-3-2-4-7-24/h13H,2-12H2,1H3,(H,19,27)
InChIKeyGBZVVBBABJXFDN-UHFFFAOYSA-N
MW405.53 g/mol
LogP0.12
Rot. Bonds5

About N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053760) has the molecular formula C18H27N7O2S and a molecular weight of 405.53 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
PubChem CID53053760
Molecular FormulaC18H27N7O2S
Molecular Weight405.53 g/mol
Exact Mass405.19
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(=O)nc3sc(N4CCCCC4)nn23)CC1
InChIInChI=1S/C18H27N7O2S/c1-22-9-11-23(12-10-22)8-5-19-16(27)14-13-15(26)20-17-25(14)21-18(28-17)24-6-3-2-4-7-24/h13H,2-12H2,1H3,(H,19,27)
InChIKeyGBZVVBBABJXFDN-UHFFFAOYSA-N
XLogP0.12
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-butyl-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053753
N-(3-ethoxypropyl)-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053748
2-(3-methylpiperidin-1-yl)-7-oxo-N-(3-piperidin-1-ylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53023949
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
7-oxo-2-piperidin-1-yl-N-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053747
N-[(2-methylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053772
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-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053764
N-[(4-chlorophenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053993
2-(azepan-1-yl)-N-[(3-methoxyphenyl)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053896
N-[(2-ethoxyphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053758
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053760) is N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is CN1CCN(CCNC(=O)c2cc(=O)nc3sc(N4CCCCC4)nn23)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
The InChIKey is GBZVVBBABJXFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2S/c1-22-9-11-23(12-10-22)8-5-19-16(27)14-13-15(26)20-17-25(14)21-18(28-17)24-6-3-2-4-7-24/h13H,2-12H2,1H3,(H,19,27).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 405.53 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).