1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea

C24H32FN5O3S — CID 44593553

IUPAC1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCc1csc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIInChI=1S/C24H32FN5O3S/c1-16-14-34-22(26-16)27-21(31)28-24(2)15-29(3)23(32)33-20(24)13-30-10-4-5-18(12-30)11-17-6-8-19(25)9-7-17/h6-9,14,18,20H,4-5,10-13,15H2,1-3H3,(H2,26,27,28,31)/t18-,20?,24?/m0/s1
InChIKeyPUMZOGIVDCNTEI-ZGIGLSJSSA-N
MW489.62 g/mol
LogP3.88
Rot. Bonds6

About 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea

1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea (PubChem CID 44593553) has the molecular formula C24H32FN5O3S and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
PubChem CID44593553
Molecular FormulaC24H32FN5O3S
Molecular Weight489.62 g/mol
Exact Mass489.22
IUPAC Name1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCc1csc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIInChI=1S/C24H32FN5O3S/c1-16-14-34-22(26-16)27-21(31)28-24(2)15-29(3)23(32)33-20(24)13-30-10-4-5-18(12-30)11-17-6-8-19(25)9-7-17/h6-9,14,18,20H,4-5,10-13,15H2,1-3H3,(H2,26,27,28,31)/t18-,20?,24?/m0/s1
InChIKeyPUMZOGIVDCNTEI-ZGIGLSJSSA-N
XLogP3.88
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea (CID 44593553) is 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea is Cc1csc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1.
What is the InChIKey of 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is PUMZOGIVDCNTEI-ZGIGLSJSSA-N. The full InChI is InChI=1S/C24H32FN5O3S/c1-16-14-34-22(26-16)27-21(31)28-24(2)15-29(3)23(32)33-20(24)13-30-10-4-5-18(12-30)11-17-6-8-19(25)9-7-17/h6-9,14,18,20H,4-5,10-13,15H2,1-3H3,(H2,26,27,28,31)/t18-,20?,24?/m0/s1.
What are the key properties of 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 489.62 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 44593553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).