(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide

C29H46FN5O3S — CID 143051652

About (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide

(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide (PubChem CID 143051652) has the molecular formula C29H46FN5O3S and a molecular weight of 563.78 g/mol. Its IUPAC name is (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide.

Molecular Properties

• Compound Name: (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide
• PubChem CID: 143051652
• Molecular Formula: C29H46FN5O3S
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.33
• IUPAC Name: (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide
• SMILES: CC(=O)c1sc(NC(N)=O)nc1C.CN(CC1CCCCC1)CC(C)(C)Cc1ccc(F)cc1.CNC(C)=O
• InChI: InChI=1S/C19H30FN.C7H9N3O2S.C3H7NO/c1-19(2,13-16-9-11-18(20)12-10-16)15-21(3)14-17-7-5-4-6-8-17;1-3-5(4(2)11)13-7(9-3)10-6(8)12;1-3(5)4-2/h9-12,17H,4-8,13-15H2,1-3H3;1-2H3,(H3,8,9,10,12);1-2H3,(H,4,5)
• InChIKey: KPUSXJWNAYMTJW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide?

The IUPAC name of (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide (CID 143051652) is (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide.

What is the SMILES notation for (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide?

The canonical SMILES for (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide is CC(=O)c1sc(NC(N)=O)nc1C.CN(CC1CCCCC1)CC(C)(C)Cc1ccc(F)cc1.CNC(C)=O.

What is the InChIKey of (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide?

The InChIKey is KPUSXJWNAYMTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN.C7H9N3O2S.C3H7NO/c1-19(2,13-16-9-11-18(20)12-10-16)15-21(3)14-17-7-5-4-6-8-17;1-3-5(4(2)11)13-7(9-3)10-6(8)12;1-3(5)4-2/h9-12,17H,4-8,13-15H2,1-3H3;1-2H3,(H3,8,9,10,12);1-2H3,(H,4,5).

What are the key properties of (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide?

(5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide has a molecular weight of 563.78 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-acetyl-4-methyl-1,3-thiazol-2-yl)urea;N-(cyclohexylmethyl)-3-(4-fluorophenyl)-N,2,2-trimethylpropan-1-amine;N-methylacetamide is sourced from PubChem (CID 143051652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).