1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea

C27H30ClN3OS — CID 42696418

IUPAC1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30ClN3OS/c1-33-26-13-11-24(12-14-26)29-27(32)31(20-22-7-9-23(28)10-8-22)25-15-17-30(18-16-25)19-21-5-3-2-4-6-21/h2-14,25H,15-20H2,1H3,(H,29,32)
InChIKeyDAKKTWFLASFHHH-UHFFFAOYSA-N
MW480.08 g/mol
LogP6.76
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea

1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 42696418) has the molecular formula C27H30ClN3OS and a molecular weight of 480.08 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID42696418
Molecular FormulaC27H30ClN3OS
Molecular Weight480.08 g/mol
Exact Mass479.18
IUPAC Name1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30ClN3OS/c1-33-26-13-11-24(12-14-26)29-27(32)31(20-22-7-9-23(28)10-8-22)25-15-17-30(18-16-25)19-21-5-3-2-4-6-21/h2-14,25H,15-20H2,1H3,(H,29,32)
InChIKeyDAKKTWFLASFHHH-UHFFFAOYSA-N
XLogP6.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.08
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 67700978
1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea
CID 42702435
1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
CID 67038454
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863
2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]carbamoyl]amino]phenyl]-N-methylacetamide
CID 119075110
3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
CID 141100652
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1076471
1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100657

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea (CID 42696418) is 1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is DAKKTWFLASFHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3OS/c1-33-26-13-11-24(12-14-26)29-27(32)31(20-22-7-9-23(28)10-8-22)25-15-17-30(18-16-25)19-21-5-3-2-4-6-21/h2-14,25H,15-20H2,1H3,(H,29,32).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea?
1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 480.08 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 42696418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).