[(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate

C23H35N3O4S — CID 90737533

IUPAC[(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate
SMILESCCCSc1nc(N2CCC[C@H](OC(=O)CC)C2)ccc1C(=O)N(C)C1CCOCC1
InChIInChI=1S/C23H35N3O4S/c1-4-15-31-22-19(23(28)25(3)17-10-13-29-14-11-17)8-9-20(24-22)26-12-6-7-18(16-26)30-21(27)5-2/h8-9,17-18H,4-7,10-16H2,1-3H3/t18-/m0/s1
InChIKeyYLNLOJQKKPHTGQ-SFHVURJKSA-N
MW449.62 g/mol
LogP3.76
Rot. Bonds8

About [(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate

[(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate (PubChem CID 90737533) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is [(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate.

Molecular Properties

Compound Name[(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate
PubChem CID90737533
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name[(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate
SMILESCCCSc1nc(N2CCC[C@H](OC(=O)CC)C2)ccc1C(=O)N(C)C1CCOCC1
InChIInChI=1S/C23H35N3O4S/c1-4-15-31-22-19(23(28)25(3)17-10-13-29-14-11-17)8-9-20(24-22)26-12-6-7-18(16-26)30-21(27)5-2/h8-9,17-18H,4-7,10-16H2,1-3H3/t18-/m0/s1
InChIKeyYLNLOJQKKPHTGQ-SFHVURJKSA-N
XLogP3.76
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate?
The IUPAC name of [(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate (CID 90737533) is [(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate.
What is the SMILES notation for [(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate?
The canonical SMILES for [(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate is CCCSc1nc(N2CCC[C@H](OC(=O)CC)C2)ccc1C(=O)N(C)C1CCOCC1.
What is the InChIKey of [(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate?
The InChIKey is YLNLOJQKKPHTGQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-4-15-31-22-19(23(28)25(3)17-10-13-29-14-11-17)8-9-20(24-22)26-12-6-7-18(16-26)30-21(27)5-2/h8-9,17-18H,4-7,10-16H2,1-3H3/t18-/m0/s1.
What are the key properties of [(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate?
[(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate has a molecular weight of 449.62 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[5-[methyl(oxan-4-yl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl] propanoate is sourced from PubChem (CID 90737533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).