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

C22H27N5O4S — CID 3243700

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OC
InChIInChI=1S/C22H27N5O4S/c1-14-11-19(28)27-21(24-14)32-22(25-27)26-10-4-5-16(13-26)20(29)23-9-8-15-6-7-17(30-2)18(12-15)31-3/h6-7,11-12,16H,4-5,8-10,13H2,1-3H3,(H,23,29)
InChIKeyLXKWJHWNWWABSB-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.05
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 3243700) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID3243700
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OC
InChIInChI=1S/C22H27N5O4S/c1-14-11-19(28)27-21(24-14)32-22(25-27)26-10-4-5-16(13-26)20(29)23-9-8-15-6-7-17(30-2)18(12-15)31-3/h6-7,11-12,16H,4-5,8-10,13H2,1-3H3,(H,23,29)
InChIKeyLXKWJHWNWWABSB-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 3243700) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is COc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is LXKWJHWNWWABSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-14-11-19(28)27-21(24-14)32-22(25-27)26-10-4-5-16(13-26)20(29)23-9-8-15-6-7-17(30-2)18(12-15)31-3/h6-7,11-12,16H,4-5,8-10,13H2,1-3H3,(H,23,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 3243700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).