(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C19H26N4OS — CID 97403398

IUPAC(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCc1cccc(N2CC[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)n1
InChIInChI=1S/C19H26N4OS/c1-14-4-3-5-19(20-14)23-7-6-16-10-22(8-9-24-18(16)12-23)11-17-13-25-15(2)21-17/h3-5,13,16,18H,6-12H2,1-2H3/t16-,18-/m1/s1
InChIKeyDFRMIXSMBAEJGK-SJLPKXTDSA-N
MW358.51 g/mol
LogP2.88
Rot. Bonds3

About (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 97403398) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID97403398
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCc1cccc(N2CC[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)n1
InChIInChI=1S/C19H26N4OS/c1-14-4-3-5-19(20-14)23-7-6-16-10-22(8-9-24-18(16)12-23)11-17-13-25-15(2)21-17/h3-5,13,16,18H,6-12H2,1-2H3/t16-,18-/m1/s1
InChIKeyDFRMIXSMBAEJGK-SJLPKXTDSA-N
XLogP2.88
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97511442
2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118745690
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746212
2-methyl-4-[[4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118747009
2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118747013
4-methyl-2-[(3S)-1-(6-methyl-2-pyridinyl)piperidin-3-yl]-1,3-thiazole
CID 97817281
(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023928
(2R)-2-(propan-2-yloxymethyl)-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)morpholine
CID 164639844
[5-(2,6-Dimethylpyridin-4-yl)-2-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]methanamine
CID 68270757
[5-(2,6-Dimethylpyridin-4-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]methanamine
CID 68270758
1-ethyl-3-[4-[6-[2-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]morpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylguanidine
CID 145104548
4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-2-pyridinyl]-1,3-thiazol-2-amine
CID 178631531

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 97403398) is (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is Cc1cccc(N2CC[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)n1.
What is the InChIKey of (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is DFRMIXSMBAEJGK-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-14-4-3-5-19(20-14)23-7-6-16-10-22(8-9-24-18(16)12-23)11-17-13-25-15(2)21-17/h3-5,13,16,18H,6-12H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 358.51 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-(6-methyl-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 97403398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).