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

C22H27N5O4S — CID 3236007

IUPACN-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)c1
InChIInChI=1S/C22H27N5O4S/c1-4-30-16-6-7-18(31-5-2)17(13-16)24-20(29)15-8-10-26(11-9-15)22-25-27-19(28)12-14(3)23-21(27)32-22/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,24,29)
InChIKeyMHCBZYVWEHBVTC-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.11
Rot. Bonds7

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

N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 3236007) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID3236007
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)c1
InChIInChI=1S/C22H27N5O4S/c1-4-30-16-6-7-18(31-5-2)17(13-16)24-20(29)15-8-10-26(11-9-15)22-25-27-19(28)12-14(3)23-21(27)32-22/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,24,29)
InChIKeyMHCBZYVWEHBVTC-UHFFFAOYSA-N
XLogP3.11
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7475424
2-{4-[4-(3-Methoxyphenyl)piperazine-1-carbonyl]piperidin-1-YL}-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20893404
N-(2,5-dimethoxyphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4160896
N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893015
N-(2,5-Dimethoxyphenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 2054032
2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 135703501
N-(2,5-Dimethoxyphenyl)-2-[4-methyl-2-(4-methylpiperidin-1-YL)-6-oxo-1,6-dihydropyrimidin-1-YL]acetamide
CID 91904042
N-(3-{[2-(2-Methylpropyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methoxy}phenyl)acetamide
CID 20874279
N-(3-Methoxyphenyl)-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 20892941
N-(2,5-Dimethoxyphenyl)-2-[1-(6-oxo-1,6-dihydropyridazin-4-YL)piperidin-3-YL]acetamide
CID 91917370
N-(2,5-dimethoxyphenyl)-2-[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetamide
CID 91917404
N-(2,5-Dimethoxyphenyl)-2-{1-[1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridazin-4-YL]piperidin-3-YL}acetamide
CID 91917496

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 3236007) is N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is CCOc1ccc(OCC)c(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is MHCBZYVWEHBVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-4-30-16-6-7-18(31-5-2)17(13-16)24-20(29)15-8-10-26(11-9-15)22-25-27-19(28)12-14(3)23-21(27)32-22/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,24,29).
What are the key properties of N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 3236007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).