1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea

C24H29N5OS — CID 3544232

IUPAC1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea
SMILESCc1cccc(NC(=O)NCC2CCN(c3nc(Cc4ccccc4)ns3)CC2)c1C
InChIInChI=1S/C24H29N5OS/c1-17-7-6-10-21(18(17)2)26-23(30)25-16-20-11-13-29(14-12-20)24-27-22(28-31-24)15-19-8-4-3-5-9-19/h3-10,20H,11-16H2,1-2H3,(H2,25,26,30)
InChIKeyAFCOUKOCIPNARH-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.78
Rot. Bonds6

About 1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea

1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea (PubChem CID 3544232) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is 1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea
PubChem CID3544232
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea
SMILESCc1cccc(NC(=O)NCC2CCN(c3nc(Cc4ccccc4)ns3)CC2)c1C
InChIInChI=1S/C24H29N5OS/c1-17-7-6-10-21(18(17)2)26-23(30)25-16-20-11-13-29(14-12-20)24-27-22(28-31-24)15-19-8-4-3-5-9-19/h3-10,20H,11-16H2,1-2H3,(H2,25,26,30)
InChIKeyAFCOUKOCIPNARH-UHFFFAOYSA-N
XLogP4.78
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 3921559
N-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-2-phenoxyacetamide
CID 4675539
1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 3269604
1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 3944945
1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea
CID 5040698
1-(4-ethoxyphenyl)-3-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 5240759
1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 4694789
N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 3991578
N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 3923300
3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5197010
N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
CID 5026608
4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 3986939

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea?
The IUPAC name of 1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea (CID 3544232) is 1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea.
What is the SMILES notation for 1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea?
The canonical SMILES for 1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea is Cc1cccc(NC(=O)NCC2CCN(c3nc(Cc4ccccc4)ns3)CC2)c1C.
What is the InChIKey of 1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea?
The InChIKey is AFCOUKOCIPNARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-17-7-6-10-21(18(17)2)26-23(30)25-16-20-11-13-29(14-12-20)24-27-22(28-31-24)15-19-8-4-3-5-9-19/h3-10,20H,11-16H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea?
1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea has a molecular weight of 435.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea is sourced from PubChem (CID 3544232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).