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

C24H26N6OS — CID 3269604

IUPAC1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)Nc4cccc(C#N)c4)CC3)n2)cc1
InChIInChI=1S/C24H26N6OS/c1-17-5-7-18(8-6-17)14-22-28-24(32-29-22)30-11-9-19(10-12-30)16-26-23(31)27-21-4-2-3-20(13-21)15-25/h2-8,13,19H,9-12,14,16H2,1H3,(H2,26,27,31)
InChIKeyKUGROSMPDSHBCV-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.35
Rot. Bonds6

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

1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea (PubChem CID 3269604) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
PubChem CID3269604
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(Cc2nsc(N3CCC(CNC(=O)Nc4cccc(C#N)c4)CC3)n2)cc1
InChIInChI=1S/C24H26N6OS/c1-17-5-7-18(8-6-17)14-22-28-24(32-29-22)30-11-9-19(10-12-30)16-26-23(31)27-21-4-2-3-20(13-21)15-25/h2-8,13,19H,9-12,14,16H2,1H3,(H2,26,27,31)
InChIKeyKUGROSMPDSHBCV-UHFFFAOYSA-N
XLogP4.35
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 4694789
1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea
CID 5040698
3-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5197010
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
1-[[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-3-(2,3-dimethylphenyl)urea
CID 3544232
N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 3991578
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 3921559
1-(4-ethoxyphenyl)-3-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 5240759
(2R)-2-ethyl-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]hexanamide
CID 7301611
N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106
1-(2,4-dichlorophenyl)-3-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 3944945

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea (CID 3269604) is 1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea is Cc1ccc(Cc2nsc(N3CCC(CNC(=O)Nc4cccc(C#N)c4)CC3)n2)cc1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
The InChIKey is KUGROSMPDSHBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-17-5-7-18(8-6-17)14-22-28-24(32-29-22)30-11-9-19(10-12-30)16-26-23(31)27-21-4-2-3-20(13-21)15-25/h2-8,13,19H,9-12,14,16H2,1H3,(H2,26,27,31).
What are the key properties of 1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea?
1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea has a molecular weight of 446.58 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 3269604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).