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

C23H23ClN4O3S — CID 50817044

IUPACN-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccc(C(=O)N2CCCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)cc1
InChIInChI=1S/C23H23ClN4O3S/c1-2-31-19-10-8-15(9-11-19)23(30)28-12-4-5-16(14-28)21-26-27-22(32-21)20(29)25-18-7-3-6-17(24)13-18/h3,6-11,13,16H,2,4-5,12,14H2,1H3,(H,25,29)
InChIKeyPUHMQSSKUHRNSK-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.86
Rot. Bonds6

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

N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50817044) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50817044
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC NameN-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1ccc(C(=O)N2CCCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)cc1
InChIInChI=1S/C23H23ClN4O3S/c1-2-31-19-10-8-15(9-11-19)23(30)28-12-4-5-16(14-28)21-26-27-22(32-21)20(29)25-18-7-3-6-17(24)13-18/h3,6-11,13,16H,2,4-5,12,14H2,1H3,(H,25,29)
InChIKeyPUHMQSSKUHRNSK-UHFFFAOYSA-N
XLogP4.86
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-5-[1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817173
N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088605
5-[(3R)-1-(4-ethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088352
N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 93070622
5-[(3R)-1-butanoylpiperidin-3-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088664
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088629
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816685
N-(3-chlorophenyl)-5-[(3S)-1-ethylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089054
N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088643
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088665
N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817110
N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088610

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50817044) is N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is CCOc1ccc(C(=O)N2CCCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PUHMQSSKUHRNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-2-31-19-10-8-15(9-11-19)23(30)28-12-4-5-16(14-28)21-26-27-22(32-21)20(29)25-18-7-3-6-17(24)13-18/h3,6-11,13,16H,2,4-5,12,14H2,1H3,(H,25,29).
What are the key properties of N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50817044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).