1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea

C26H33FN4O3S — CID 10141756

IUPAC1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea
SMILESCC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2C(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIInChI=1S/C26H33FN4O3S/c1-16-23(17(2)32)35-26(28-16)30-25(34)29-22-8-4-3-7-21(22)24(33)31-13-5-6-19(15-31)14-18-9-11-20(27)12-10-18/h9-12,19,21-22H,3-8,13-15H2,1-2H3,(H2,28,29,30,34)/t19-,21+,22+/m0/s1
InChIKeyJEGNOKDIAHTCAN-KSEOMHKRSA-N
MW500.64 g/mol
LogP4.95
Rot. Bonds6

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea (PubChem CID 10141756) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea
PubChem CID10141756
Molecular FormulaC26H33FN4O3S
Molecular Weight500.64 g/mol
Exact Mass500.23
IUPAC Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea
SMILESCC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2C(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIInChI=1S/C26H33FN4O3S/c1-16-23(17(2)32)35-26(28-16)30-25(34)29-22-8-4-3-7-21(22)24(33)31-13-5-6-19(15-31)14-18-9-11-20(27)12-10-18/h9-12,19,21-22H,3-8,13-15H2,1-2H3,(H2,28,29,30,34)/t19-,21+,22+/m0/s1
InChIKeyJEGNOKDIAHTCAN-KSEOMHKRSA-N
XLogP4.95
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea?
The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea (CID 10141756) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea?
The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2C(=O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.
What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea?
The InChIKey is JEGNOKDIAHTCAN-KSEOMHKRSA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-16-23(17(2)32)35-26(28-16)30-25(34)29-22-8-4-3-7-21(22)24(33)31-13-5-6-19(15-31)14-18-9-11-20(27)12-10-18/h9-12,19,21-22H,3-8,13-15H2,1-2H3,(H2,28,29,30,34)/t19-,21+,22+/m0/s1.
What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea?
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea has a molecular weight of 500.64 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea is sourced from PubChem (CID 10141756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).