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

C19H20ClN5O2S — CID 20892993

IUPACN-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)sc2n1
InChIInChI=1S/C19H20ClN5O2S/c1-12-8-16(26)25-18(22-12)28-19(23-25)24-7-3-5-14(11-24)17(27)21-10-13-4-2-6-15(20)9-13/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3,(H,21,27)
InChIKeyPZQMSWLDYLGYLT-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.65
Rot. Bonds4

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

N-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20892993) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20892993
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC NameN-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)sc2n1
InChIInChI=1S/C19H20ClN5O2S/c1-12-8-16(26)25-18(22-12)28-19(23-25)24-7-3-5-14(11-24)17(27)21-10-13-4-2-6-15(20)9-13/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3,(H,21,27)
InChIKeyPZQMSWLDYLGYLT-UHFFFAOYSA-N
XLogP2.65
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20892993) is N-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)sc2n1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is PZQMSWLDYLGYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-12-8-16(26)25-18(22-12)28-19(23-25)24-7-3-5-14(11-24)17(27)21-10-13-4-2-6-15(20)9-13/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3,(H,21,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20892993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).