N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide

C22H31N5O2S — CID 46354692

IUPACN-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CCC(=O)NCCCN3CCCC(C)C3)s2)cc1
InChIInChI=1S/C22H31N5O2S/c1-16-6-8-18(9-7-16)24-21(29)22-26-25-20(30-22)11-10-19(28)23-12-4-14-27-13-3-5-17(2)15-27/h6-9,17H,3-5,10-15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyULUHHKYRABCAKB-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.27
Rot. Bonds9

About N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354692) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354692
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CCC(=O)NCCCN3CCCC(C)C3)s2)cc1
InChIInChI=1S/C22H31N5O2S/c1-16-6-8-18(9-7-16)24-21(29)22-26-25-20(30-22)11-10-19(28)23-12-4-14-27-13-3-5-17(2)15-27/h6-9,17H,3-5,10-15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyULUHHKYRABCAKB-UHFFFAOYSA-N
XLogP3.27
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327637
5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320195
N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871070
5-[3-oxo-3-[3-(4-propylpiperazin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354535
N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354641
5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354661
5-[3-[2-(azepan-1-yl)ethylamino]-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354640
N-(4-methylphenyl)-5-[[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319830
5-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354459
5-[[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319829
3-(3,4-dimethylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide
CID 133199627
5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871107

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide (CID 46354692) is N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(CCC(=O)NCCCN3CCCC(C)C3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ULUHHKYRABCAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-16-6-8-18(9-7-16)24-21(29)22-26-25-20(30-22)11-10-19(28)23-12-4-14-27-13-3-5-17(2)15-27/h6-9,17H,3-5,10-15H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[3-[3-(3-methylpiperidin-1-yl)propylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).