methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate

C22H36N4O3S — CID 143881531

IUPACmethyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
SMILESCCCSc1nc(N2CCC[C@@H](CC(=O)OC)C2)ncc1C(=O)NC(CC)CCC
InChIInChI=1S/C22H36N4O3S/c1-5-9-17(7-3)24-20(28)18-14-23-22(25-21(18)30-12-6-2)26-11-8-10-16(15-26)13-19(27)29-4/h14,16-17H,5-13,15H2,1-4H3,(H,24,28)/t16-,17?/m0/s1
InChIKeyPSDARDKLTYYNFI-BHWOMJMDSA-N
MW436.62 g/mol
LogP4.07
Rot. Bonds11

About methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate

methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate (PubChem CID 143881531) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
PubChem CID143881531
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Namemethyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
SMILESCCCSc1nc(N2CCC[C@@H](CC(=O)OC)C2)ncc1C(=O)NC(CC)CCC
InChIInChI=1S/C22H36N4O3S/c1-5-9-17(7-3)24-20(28)18-14-23-22(25-21(18)30-12-6-2)26-11-8-10-16(15-26)13-19(27)29-4/h14,16-17H,5-13,15H2,1-4H3,(H,24,28)/t16-,17?/m0/s1
InChIKeyPSDARDKLTYYNFI-BHWOMJMDSA-N
XLogP4.07
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate (CID 143881531) is methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate is CCCSc1nc(N2CCC[C@@H](CC(=O)OC)C2)ncc1C(=O)NC(CC)CCC.
What is the InChIKey of methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
The InChIKey is PSDARDKLTYYNFI-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-5-9-17(7-3)24-20(28)18-14-23-22(25-21(18)30-12-6-2)26-11-8-10-16(15-26)13-19(27)29-4/h14,16-17H,5-13,15H2,1-4H3,(H,24,28)/t16-,17?/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate has a molecular weight of 436.62 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate is sourced from PubChem (CID 143881531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).