(4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C24H37N5O3 — CID 89479289

IUPAC(4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C(=O)C3CCCCC3)CC2)n1
InChIInChI=1S/C24H37N5O3/c1-16(2)20-15-32-24(31)29(20)21-9-12-25-23(27-21)26-17(3)18-10-13-28(14-11-18)22(30)19-7-5-4-6-8-19/h9,12,16-20H,4-8,10-11,13-15H2,1-3H3,(H,25,26,27)/t17-,20+/m0/s1
InChIKeyOHYVQQWFOBEUKA-FXAWDEMLSA-N
MW443.59 g/mol
LogP4.08
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89479289) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89479289
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name(4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C(=O)C3CCCCC3)CC2)n1
InChIInChI=1S/C24H37N5O3/c1-16(2)20-15-32-24(31)29(20)21-9-12-25-23(27-21)26-17(3)18-10-13-28(14-11-18)22(30)19-7-5-4-6-8-19/h9,12,16-20H,4-8,10-11,13-15H2,1-3H3,(H,25,26,27)/t17-,20+/m0/s1
InChIKeyOHYVQQWFOBEUKA-FXAWDEMLSA-N
XLogP4.08
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89479289) is (4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C(=O)C3CCCCC3)CC2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OHYVQQWFOBEUKA-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-16(2)20-15-32-24(31)29(20)21-9-12-25-23(27-21)26-17(3)18-10-13-28(14-11-18)22(30)19-7-5-4-6-8-19/h9,12,16-20H,4-8,10-11,13-15H2,1-3H3,(H,25,26,27)/t17-,20+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 443.59 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89479289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).