5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide

C25H29N5O2S — CID 46353919

IUPAC5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2nnc(C(=O)NCCN3CCC(Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C25H29N5O2S/c1-18-7-9-21(10-8-18)27-23(32)25-29-28-24(33-25)22(31)26-13-16-30-14-11-20(12-15-30)17-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H,26,31)(H,27,32)
InChIKeyLFEZZRBBMCBGOQ-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.78
Rot. Bonds8

About 5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide

5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353919) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353919
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2nnc(C(=O)NCCN3CCC(Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C25H29N5O2S/c1-18-7-9-21(10-8-18)27-23(32)25-29-28-24(33-25)22(31)26-13-16-30-14-11-20(12-15-30)17-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H,26,31)(H,27,32)
InChIKeyLFEZZRBBMCBGOQ-UHFFFAOYSA-N
XLogP3.78
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810299
5-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353976
5-N-(2-morpholin-4-ylethyl)-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353960
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353979
1-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(2,6-dimethyl-4-pyridinyl)urea
CID 11268609
2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109264116
2-N-phenyl-5-N-(2-phenylethyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353949
N-(4-acetamidophenyl)-3-(4-benzylpiperidin-1-yl)propanamide
CID 109032583
N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-methyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 20964871
N-[4-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46327513
5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327870

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353919) is 5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is Cc1ccc(NC(=O)c2nnc(C(=O)NCCN3CCC(Cc4ccccc4)CC3)s2)cc1.
What is the InChIKey of 5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is LFEZZRBBMCBGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-18-7-9-21(10-8-18)27-23(32)25-29-28-24(33-25)22(31)26-13-16-30-14-11-20(12-15-30)17-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 463.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).