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

C19H20ClN5O2S — CID 20893003

IUPACN-[(4-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)NCc4ccc(Cl)cc4)C3)sc2n1
InChIInChI=1S/C19H20ClN5O2S/c1-12-9-16(26)25-18(22-12)28-19(23-25)24-8-2-3-14(11-24)17(27)21-10-13-4-6-15(20)7-5-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,21,27)
InChIKeyDSDMMYWSUWQCRP-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.65
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893003) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20893003
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC NameN-[(4-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)NCc4ccc(Cl)cc4)C3)sc2n1
InChIInChI=1S/C19H20ClN5O2S/c1-12-9-16(26)25-18(22-12)28-19(23-25)24-8-2-3-14(11-24)17(27)21-10-13-4-6-15(20)7-5-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,21,27)
InChIKeyDSDMMYWSUWQCRP-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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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893014
N-ethyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893044
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 20893020
N-[3-[cyclohexyl(methyl)amino]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893061
(3S)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
CID 99729870
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 122176299
(3S)-N-[(4-ethylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92728604
(3S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 129431041
(3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92728519
N-[(4-chlorophenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958277
(3R)-N-[(4-chlorophenyl)methyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 95086121
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 20892983

Frequently Asked Questions

What is the IUPAC name of N-[(4-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-[(4-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893003) is N-[(4-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-[(4-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-[(4-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)NCc4ccc(Cl)cc4)C3)sc2n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is DSDMMYWSUWQCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-12-9-16(26)25-18(22-12)28-19(23-25)24-8-2-3-14(11-24)17(27)21-10-13-4-6-15(20)7-5-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,21,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-[(4-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-[(4-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 20893003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).