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

C22H27N5O3S — CID 3235726

IUPACN-[2-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1
InChIInChI=1S/C22H27N5O3S/c1-3-30-18-8-6-16(7-9-18)10-11-23-20(29)17-5-4-12-26(14-17)22-25-27-19(28)13-15(2)24-21(27)31-22/h6-9,13,17H,3-5,10-12,14H2,1-2H3,(H,23,29)
InChIKeyZKZQTPBSQPSAEX-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.43
Rot. Bonds7

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

N-[2-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 3235726) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID3235726
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[2-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1
InChIInChI=1S/C22H27N5O3S/c1-3-30-18-8-6-16(7-9-18)10-11-23-20(29)17-5-4-12-26(14-17)22-25-27-19(28)13-15(2)24-21(27)31-22/h6-9,13,17H,3-5,10-12,14H2,1-2H3,(H,23,29)
InChIKeyZKZQTPBSQPSAEX-UHFFFAOYSA-N
XLogP2.43
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)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-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 3235726) is N-[2-(4-ethoxyphenyl)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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is CCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is ZKZQTPBSQPSAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-3-30-18-8-6-16(7-9-18)10-11-23-20(29)17-5-4-12-26(14-17)22-25-27-19(28)13-15(2)24-21(27)31-22/h6-9,13,17H,3-5,10-12,14H2,1-2H3,(H,23,29).
What are the key properties of N-[2-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-[2-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 3235726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).