3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one

C37H47N5O4S — CID 159375410

IUPAC3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one
SMILESCN1COCN([C@H]2CCC[C@@H]2C(C)(c2ccccc2)C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1=O
InChIInChI=1S/C37H47N5O4S/c1-37(29-7-4-3-5-8-29,34-9-6-10-35(34)42-27-46-26-39(2)36(42)43)30-17-21-40(22-18-30)23-28-24-41(25-28)31-11-13-32(14-12-31)47(44,45)33-15-19-38-20-16-33/h3-5,7-8,11-16,19-20,28,30,34-35H,6,9-10,17-18,21-27H2,1-2H3/t34-,35-,37?/m0/s1
InChIKeyRUPLMCGIAFAKLZ-FWBANIIHSA-N
MW657.88 g/mol
LogP5.49
Rot. Bonds9

About 3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one

3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one (PubChem CID 159375410) has the molecular formula C37H47N5O4S and a molecular weight of 657.88 g/mol. Its IUPAC name is 3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one.

Molecular Properties

Compound Name3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one
PubChem CID159375410
Molecular FormulaC37H47N5O4S
Molecular Weight657.88 g/mol
Exact Mass657.33
IUPAC Name3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one
SMILESCN1COCN([C@H]2CCC[C@@H]2C(C)(c2ccccc2)C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1=O
InChIInChI=1S/C37H47N5O4S/c1-37(29-7-4-3-5-8-29,34-9-6-10-35(34)42-27-46-26-39(2)36(42)43)30-17-21-40(22-18-30)23-28-24-41(25-28)31-11-13-32(14-12-31)47(44,45)33-15-19-38-20-16-33/h3-5,7-8,11-16,19-20,28,30,34-35H,6,9-10,17-18,21-27H2,1-2H3/t34-,35-,37?/m0/s1
InChIKeyRUPLMCGIAFAKLZ-FWBANIIHSA-N
XLogP5.49
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one?
The IUPAC name of 3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one (CID 159375410) is 3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one.
What is the SMILES notation for 3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one?
The canonical SMILES for 3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one is CN1COCN([C@H]2CCC[C@@H]2C(C)(c2ccccc2)C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1=O.
What is the InChIKey of 3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one?
The InChIKey is RUPLMCGIAFAKLZ-FWBANIIHSA-N. The full InChI is InChI=1S/C37H47N5O4S/c1-37(29-7-4-3-5-8-29,34-9-6-10-35(34)42-27-46-26-39(2)36(42)43)30-17-21-40(22-18-30)23-28-24-41(25-28)31-11-13-32(14-12-31)47(44,45)33-15-19-38-20-16-33/h3-5,7-8,11-16,19-20,28,30,34-35H,6,9-10,17-18,21-27H2,1-2H3/t34-,35-,37?/m0/s1.
What are the key properties of 3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one?
3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one has a molecular weight of 657.88 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1S,2R)-2-[1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]-1,3,5-oxadiazinan-4-one is sourced from PubChem (CID 159375410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).