methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane

C23H33F2N3O4S — CID 178133005

IUPACmethyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane
SMILESCC(C)C.CCO[C@@]1(C(=O)OC)CCCN(Cc2cnc(-c3cccnc3OC(F)F)s2)C1
InChIInChI=1S/C19H23F2N3O4S.C4H10/c1-3-27-19(17(25)26-2)7-5-9-24(12-19)11-13-10-23-16(29-13)14-6-4-8-22-15(14)28-18(20)21;1-4(2)3/h4,6,8,10,18H,3,5,7,9,11-12H2,1-2H3;4H,1-3H3/t19-;/m0./s1
InChIKeyULSVASXCBCZLHI-FYZYNONXSA-N
MW485.60 g/mol
LogP5.01
Rot. Bonds8

About methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane

methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane (PubChem CID 178133005) has the molecular formula C23H33F2N3O4S and a molecular weight of 485.60 g/mol. Its IUPAC name is methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane.

Molecular Properties

Compound Namemethyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane
PubChem CID178133005
Molecular FormulaC23H33F2N3O4S
Molecular Weight485.60 g/mol
Exact Mass485.22
IUPAC Namemethyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane
SMILESCC(C)C.CCO[C@@]1(C(=O)OC)CCCN(Cc2cnc(-c3cccnc3OC(F)F)s2)C1
InChIInChI=1S/C19H23F2N3O4S.C4H10/c1-3-27-19(17(25)26-2)7-5-9-24(12-19)11-13-10-23-16(29-13)14-6-4-8-22-15(14)28-18(20)21;1-4(2)3/h4,6,8,10,18H,3,5,7,9,11-12H2,1-2H3;4H,1-3H3/t19-;/m0./s1
InChIKeyULSVASXCBCZLHI-FYZYNONXSA-N
XLogP5.01
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane?
The IUPAC name of methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane (CID 178133005) is methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane.
What is the SMILES notation for methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane?
The canonical SMILES for methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane is CC(C)C.CCO[C@@]1(C(=O)OC)CCCN(Cc2cnc(-c3cccnc3OC(F)F)s2)C1.
What is the InChIKey of methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane?
The InChIKey is ULSVASXCBCZLHI-FYZYNONXSA-N. The full InChI is InChI=1S/C19H23F2N3O4S.C4H10/c1-3-27-19(17(25)26-2)7-5-9-24(12-19)11-13-10-23-16(29-13)14-6-4-8-22-15(14)28-18(20)21;1-4(2)3/h4,6,8,10,18H,3,5,7,9,11-12H2,1-2H3;4H,1-3H3/t19-;/m0./s1.
What are the key properties of methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane?
methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane has a molecular weight of 485.60 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-ethoxypiperidine-3-carboxylate;2-methylpropane is sourced from PubChem (CID 178133005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).