5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C23H24N4O3S — CID 94088693

IUPAC5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1
InChIInChI=1S/C23H24N4O3S/c1-2-30-19-13-7-6-12-18(19)23(29)27-14-8-9-16(15-27)21-25-26-22(31-21)20(28)24-17-10-4-3-5-11-17/h3-7,10-13,16H,2,8-9,14-15H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyNHYLTAJCJLHECO-INIZCTEOSA-N
MW436.54 g/mol
LogP4.21
Rot. Bonds6

About 5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088693) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088693
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1
InChIInChI=1S/C23H24N4O3S/c1-2-30-19-13-7-6-12-18(19)23(29)27-14-8-9-16(15-27)21-25-26-22(31-21)20(28)24-17-10-4-3-5-11-17/h3-7,10-13,16H,2,8-9,14-15H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyNHYLTAJCJLHECO-INIZCTEOSA-N
XLogP4.21
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50817257
5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 94088695
5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088518
N-phenyl-5-[(3S)-1-(propylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879783
5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088352
5-(1-ethylsulfonylpiperidin-3-yl)-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816671
5-[(3S)-1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 94088683
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50817168
5-[(3S)-1-(2-methoxyethylcarbamoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879803
5-[(3R)-1-[(2-ethylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879750
5-[(3R)-1-benzoylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088378
5-[(3S)-1-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879761

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 94088693) is 5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is CCOc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1.
What is the InChIKey of 5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NHYLTAJCJLHECO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-2-30-19-13-7-6-12-18(19)23(29)27-14-8-9-16(15-27)21-25-26-22(31-21)20(28)24-17-10-4-3-5-11-17/h3-7,10-13,16H,2,8-9,14-15H2,1H3,(H,24,28)/t16-/m0/s1.
What are the key properties of 5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(2-ethoxybenzoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).