methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate

C23H27FN4O3S — CID 151917659

IUPACmethyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Nc2cc(N3CC(c4ccc(F)cc4)C3)nc3c2[S@](=O)CC3)C1
InChIInChI=1S/C23H27FN4O3S/c1-31-23(29)27-9-2-3-18(14-27)25-20-11-21(26-19-8-10-32(30)22(19)20)28-12-16(13-28)15-4-6-17(24)7-5-15/h4-7,11,16,18H,2-3,8-10,12-14H2,1H3,(H,25,26)/t18-,32-/m1/s1
InChIKeySWCHXGRDAJZCGL-ZUQCGGBESA-N
MW458.56 g/mol
LogP3.13
Rot. Bonds4

About methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate

methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 151917659) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate
PubChem CID151917659
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Namemethyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Nc2cc(N3CC(c4ccc(F)cc4)C3)nc3c2[S@](=O)CC3)C1
InChIInChI=1S/C23H27FN4O3S/c1-31-23(29)27-9-2-3-18(14-27)25-20-11-21(26-19-8-10-32(30)22(19)20)28-12-16(13-28)15-4-6-17(24)7-5-15/h4-7,11,16,18H,2-3,8-10,12-14H2,1H3,(H,25,26)/t18-,32-/m1/s1
InChIKeySWCHXGRDAJZCGL-ZUQCGGBESA-N
XLogP3.13
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate (CID 151917659) is methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC[C@@H](Nc2cc(N3CC(c4ccc(F)cc4)C3)nc3c2[S@](=O)CC3)C1.
What is the InChIKey of methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate?
The InChIKey is SWCHXGRDAJZCGL-ZUQCGGBESA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-31-23(29)27-9-2-3-18(14-27)25-20-11-21(26-19-8-10-32(30)22(19)20)28-12-16(13-28)15-4-6-17(24)7-5-15/h4-7,11,16,18H,2-3,8-10,12-14H2,1H3,(H,25,26)/t18-,32-/m1/s1.
What are the key properties of methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate?
methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(1R)-5-[3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 151917659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).