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

C23H23ClN4O3S — CID 50817110

IUPACN-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(OCC(=O)N2CCCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)c1
InChIInChI=1S/C23H23ClN4O3S/c1-15-5-2-9-19(11-15)31-14-20(29)28-10-4-6-16(13-28)22-26-27-23(32-22)21(30)25-18-8-3-7-17(24)12-18/h2-3,5,7-9,11-12,16H,4,6,10,13-14H2,1H3,(H,25,30)
InChIKeyMLTXRDAHPRKRPA-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.54
Rot. Bonds6

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

N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50817110) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50817110
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC NameN-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(OCC(=O)N2CCCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)c1
InChIInChI=1S/C23H23ClN4O3S/c1-15-5-2-9-19(11-15)31-14-20(29)28-10-4-6-16(13-28)22-26-27-23(32-22)21(30)25-18-8-3-7-17(24)12-18/h2-3,5,7-9,11-12,16H,4,6,10,13-14H2,1H3,(H,25,30)
InChIKeyMLTXRDAHPRKRPA-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3R)-1-butanoylpiperidin-3-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088664
N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088643
N-(3-chlorophenyl)-5-[1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375967
N-(3-chlorophenyl)-5-[1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375975
N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817044
N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088605
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088665
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-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088610
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088629
N-(3-chlorophenyl)-5-[(3S)-1-ethylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089054
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816685

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50817110) is N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(OCC(=O)N2CCCC(c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)c1.
What is the InChIKey of N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MLTXRDAHPRKRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-15-5-2-9-19(11-15)31-14-20(29)28-10-4-6-16(13-28)22-26-27-23(32-22)21(30)25-18-8-3-7-17(24)12-18/h2-3,5,7-9,11-12,16H,4,6,10,13-14H2,1H3,(H,25,30).
What are the key properties of N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 4.54, 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-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50817110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).