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

C23H27FN4O3S — CID 10276227

IUPAC1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea
SMILESCC(=O)c1sc(NC(=O)NC2(C(=O)N3CCC[C@@H](Cc4ccc(F)cc4)C3)CC2)nc1C
InChIInChI=1S/C23H27FN4O3S/c1-14-19(15(2)29)32-22(25-14)26-21(31)27-23(9-10-23)20(30)28-11-3-4-17(13-28)12-16-5-7-18(24)8-6-16/h5-8,17H,3-4,9-13H2,1-2H3,(H2,25,26,27,31)/t17-/m0/s1
InChIKeyALJBDBKHDNRVER-KRWDZBQOSA-N
MW458.56 g/mol
LogP3.93
Rot. Bonds6

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea (PubChem CID 10276227) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea
PubChem CID10276227
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea
SMILESCC(=O)c1sc(NC(=O)NC2(C(=O)N3CCC[C@@H](Cc4ccc(F)cc4)C3)CC2)nc1C
InChIInChI=1S/C23H27FN4O3S/c1-14-19(15(2)29)32-22(25-14)26-21(31)27-23(9-10-23)20(30)28-11-3-4-17(13-28)12-16-5-7-18(24)8-6-16/h5-8,17H,3-4,9-13H2,1-2H3,(H2,25,26,27,31)/t17-/m0/s1
InChIKeyALJBDBKHDNRVER-KRWDZBQOSA-N
XLogP3.93
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea?
The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea (CID 10276227) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea?
The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea is CC(=O)c1sc(NC(=O)NC2(C(=O)N3CCC[C@@H](Cc4ccc(F)cc4)C3)CC2)nc1C.
What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea?
The InChIKey is ALJBDBKHDNRVER-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-14-19(15(2)29)32-22(25-14)26-21(31)27-23(9-10-23)20(30)28-11-3-4-17(13-28)12-16-5-7-18(24)8-6-16/h5-8,17H,3-4,9-13H2,1-2H3,(H2,25,26,27,31)/t17-/m0/s1.
What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea?
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea has a molecular weight of 458.56 g/mol, XLogP of 3.93, 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-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea is sourced from PubChem (CID 10276227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).