1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea

C31H45FN6O2S — CID 21362425

IUPAC1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
SMILESCC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C)CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIInChI=1S/C31H45FN6O2S/c1-21-29(22(2)39)41-31(33-21)35-30(40)34-28-12-16-38(27-10-14-36(3)15-11-27)20-25(28)19-37-13-4-5-24(18-37)17-23-6-8-26(32)9-7-23/h6-9,24-25,27-28H,4-5,10-20H2,1-3H3,(H2,33,34,35,40)/t24-,25+,28+/m0/s1
InChIKeyIATQFPFNGNYBPW-BXTSTYNKSA-N
MW584.81 g/mol
LogP4.65
Rot. Bonds8

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea (PubChem CID 21362425) has the molecular formula C31H45FN6O2S and a molecular weight of 584.81 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
PubChem CID21362425
Molecular FormulaC31H45FN6O2S
Molecular Weight584.81 g/mol
Exact Mass584.33
IUPAC Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
SMILESCC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C)CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIInChI=1S/C31H45FN6O2S/c1-21-29(22(2)39)41-31(33-21)35-30(40)34-28-12-16-38(27-10-14-36(3)15-11-27)20-25(28)19-37-13-4-5-24(18-37)17-23-6-8-26(32)9-7-23/h6-9,24-25,27-28H,4-5,10-20H2,1-3H3,(H2,33,34,35,40)/t24-,25+,28+/m0/s1
InChIKeyIATQFPFNGNYBPW-BXTSTYNKSA-N
XLogP4.65
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.81
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea?
The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea (CID 21362425) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea is CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C)CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C.
What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea?
The InChIKey is IATQFPFNGNYBPW-BXTSTYNKSA-N. The full InChI is InChI=1S/C31H45FN6O2S/c1-21-29(22(2)39)41-31(33-21)35-30(40)34-28-12-16-38(27-10-14-36(3)15-11-27)20-25(28)19-37-13-4-5-24(18-37)17-23-6-8-26(32)9-7-23/h6-9,24-25,27-28H,4-5,10-20H2,1-3H3,(H2,33,34,35,40)/t24-,25+,28+/m0/s1.
What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea?
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea has a molecular weight of 584.81 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea is sourced from PubChem (CID 21362425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).