1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

C18H25N3O2S — CID 97259060

IUPAC1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc([C@H](C)NC(=O)N(Cc2ccccc2)CC(C)(C)O)n1
InChIInChI=1S/C18H25N3O2S/c1-13-11-24-16(19-13)14(2)20-17(22)21(12-18(3,4)23)10-15-8-6-5-7-9-15/h5-9,11,14,23H,10,12H2,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyKSKPZLCIVIOMBM-AWEZNQCLSA-N
MW347.48 g/mol
LogP3.50
Rot. Bonds6

About 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 97259060) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID97259060
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc([C@H](C)NC(=O)N(Cc2ccccc2)CC(C)(C)O)n1
InChIInChI=1S/C18H25N3O2S/c1-13-11-24-16(19-13)14(2)20-17(22)21(12-18(3,4)23)10-15-8-6-5-7-9-15/h5-9,11,14,23H,10,12H2,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyKSKPZLCIVIOMBM-AWEZNQCLSA-N
XLogP3.50
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea with MolForge

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Related Compounds

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4803987
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboxamide
CID 92131180
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-1-carboxamide
CID 118514488
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide
CID 118514531
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethyl]piperidine-1-carboxamide
CID 118524279
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]piperidine-1-carboxamide
CID 118524281
N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]piperidine-1-carboxamide
CID 118524282
N-[2-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]ethyl]piperidine-1-carboxamide
CID 118524284
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 118524336
N-(benzylcarbamoyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2125060
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2540562
1,1-Diethyl-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]urea
CID 84239280

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 97259060) is 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is Cc1csc([C@H](C)NC(=O)N(Cc2ccccc2)CC(C)(C)O)n1.
What is the InChIKey of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is KSKPZLCIVIOMBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13-11-24-16(19-13)14(2)20-17(22)21(12-18(3,4)23)10-15-8-6-5-7-9-15/h5-9,11,14,23H,10,12H2,1-4H3,(H,20,22)/t14-/m0/s1.
What are the key properties of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 347.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 97259060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).