N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide

C20H22N4O2S — CID 90551159

IUPACN-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCC#Cc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C20H22N4O2S/c1-2-6-17-19(27-23-22-17)20(26)21-13-5-7-15-9-11-16(12-10-15)24-14-4-3-8-18(24)25/h9-12H,2-4,6,8,13-14H2,1H3,(H,21,26)
InChIKeyPLPDMKJBNPXJLR-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.79
Rot. Bonds5

About N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide

N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide (PubChem CID 90551159) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
PubChem CID90551159
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCC#Cc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C20H22N4O2S/c1-2-6-17-19(27-23-22-17)20(26)21-13-5-7-15-9-11-16(12-10-15)24-14-4-3-8-18(24)25/h9-12H,2-4,6,8,13-14H2,1H3,(H,21,26)
InChIKeyPLPDMKJBNPXJLR-UHFFFAOYSA-N
XLogP2.79
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
CID 90551435
2,2,2-trifluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551162
2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551027
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pentanamide
CID 90550971
6-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1H-pyridazine-3-carboxamide
CID 90550936
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
5-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1,2-oxazole-3-carboxamide
CID 90551143
2-(4-ethoxyphenyl)-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551074
3-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551003
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 90551130
4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551036
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-2-pyrazol-1-ylacetamide
CID 90551172

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide (CID 90551159) is N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCC#Cc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is PLPDMKJBNPXJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-2-6-17-19(27-23-22-17)20(26)21-13-5-7-15-9-11-16(12-10-15)24-14-4-3-8-18(24)25/h9-12H,2-4,6,8,13-14H2,1H3,(H,21,26).
What are the key properties of N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide?
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 90551159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).