(1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol

C22H30N4OS — CID 166766418

IUPAC(1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol
SMILESCc1cc(C[C@H]2CCCN([C@@](C)(S)c3ccc4c(n3)OCCN4)C2)cc(C)n1
InChIInChI=1S/C22H30N4OS/c1-15-11-18(12-16(2)24-15)13-17-5-4-9-26(14-17)22(3,28)20-7-6-19-21(25-20)27-10-8-23-19/h6-7,11-12,17,23,28H,4-5,8-10,13-14H2,1-3H3/t17-,22+/m1/s1
InChIKeyGVJHXHAPQASUGI-VGSWGCGISA-N
MW398.58 g/mol
LogP3.95
Rot. Bonds4

About (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol

(1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol (PubChem CID 166766418) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol
PubChem CID166766418
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name(1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol
SMILESCc1cc(C[C@H]2CCCN([C@@](C)(S)c3ccc4c(n3)OCCN4)C2)cc(C)n1
InChIInChI=1S/C22H30N4OS/c1-15-11-18(12-16(2)24-15)13-17-5-4-9-26(14-17)22(3,28)20-7-6-19-21(25-20)27-10-8-23-19/h6-7,11-12,17,23,28H,4-5,8-10,13-14H2,1-3H3/t17-,22+/m1/s1
InChIKeyGVJHXHAPQASUGI-VGSWGCGISA-N
XLogP3.95
TPSA50.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol with MolForge

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Related Compounds

(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
1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol
CID 166727528
7-[(1S)-1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 153376531
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135268
2-methyl-4-(piperidin-3-ylmethyl)-6-(trifluoromethyl)pyridine
CID 146284962
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
7-[(1R)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]propyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 166766447
2-[[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-1,8-naphthyridine
CID 146288677
6-[1-[3-[[2-methyl-6-(trifluoromethoxy)-4-pyridinyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146286208
4,6-dimethyl-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]pyrimidine
CID 124951929
6-[(1R)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 162464302
2,6-dimethyl-4-(pyrrolidin-3-ylmethyl)pyridine
CID 135135099

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol?
The IUPAC name of (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol (CID 166766418) is (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol?
The canonical SMILES for (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol is Cc1cc(C[C@H]2CCCN([C@@](C)(S)c3ccc4c(n3)OCCN4)C2)cc(C)n1.
What is the InChIKey of (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol?
The InChIKey is GVJHXHAPQASUGI-VGSWGCGISA-N. The full InChI is InChI=1S/C22H30N4OS/c1-15-11-18(12-16(2)24-15)13-17-5-4-9-26(14-17)22(3,28)20-7-6-19-21(25-20)27-10-8-23-19/h6-7,11-12,17,23,28H,4-5,8-10,13-14H2,1-3H3/t17-,22+/m1/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol?
(1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol has a molecular weight of 398.58 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]ethanethiol is sourced from PubChem (CID 166766418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).