(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol

C22H27F3N4O2S — CID 166766439

IUPAC(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol
SMILESCc1cc(NC[C@@H]2CCCN([C@@](C)(S)c3ccc4c(n3)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H27F3N4O2S/c1-14-10-16(11-19(27-14)22(23,24)25)26-12-15-4-3-7-29(13-15)21(2,32)18-6-5-17-20(28-18)31-9-8-30-17/h5-6,10-11,15,32H,3-4,7-9,12-13H2,1-2H3,(H,26,27)/t15-,21-/m0/s1
InChIKeyMJTYLKRVEJCCQA-BTYIYWSLSA-N
MW468.55 g/mol
LogP4.50
Rot. Bonds5

About (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol

(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol (PubChem CID 166766439) has the molecular formula C22H27F3N4O2S and a molecular weight of 468.55 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol
PubChem CID166766439
Molecular FormulaC22H27F3N4O2S
Molecular Weight468.55 g/mol
Exact Mass468.18
IUPAC Name(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol
SMILESCc1cc(NC[C@@H]2CCCN([C@@](C)(S)c3ccc4c(n3)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H27F3N4O2S/c1-14-10-16(11-19(27-14)22(23,24)25)26-12-15-4-3-7-29(13-15)21(2,32)18-6-5-17-20(28-18)31-9-8-30-17/h5-6,10-11,15,32H,3-4,7-9,12-13H2,1-2H3,(H,26,27)/t15-,21-/m0/s1
InChIKeyMJTYLKRVEJCCQA-BTYIYWSLSA-N
XLogP4.50
TPSA59.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol?
The IUPAC name of (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol (CID 166766439) is (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol.
What is the SMILES notation for (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol?
The canonical SMILES for (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol is Cc1cc(NC[C@@H]2CCCN([C@@](C)(S)c3ccc4c(n3)OCCO4)C2)cc(C(F)(F)F)n1.
What is the InChIKey of (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol?
The InChIKey is MJTYLKRVEJCCQA-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H27F3N4O2S/c1-14-10-16(11-19(27-14)22(23,24)25)26-12-15-4-3-7-29(13-15)21(2,32)18-6-5-17-20(28-18)31-9-8-30-17/h5-6,10-11,15,32H,3-4,7-9,12-13H2,1-2H3,(H,26,27)/t15-,21-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol?
(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol has a molecular weight of 468.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-1-[(3S)-3-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]piperidin-1-yl]ethanethiol is sourced from PubChem (CID 166766439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).