(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

C18H22N4O2S — CID 97423038

IUPAC(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCc1csc(CN2CC[C@H]3C(=O)N(c4cccnc4)CCO[C@H]3C2)n1
InChIInChI=1S/C18H22N4O2S/c1-13-12-25-17(20-13)11-21-6-4-15-16(10-21)24-8-7-22(18(15)23)14-3-2-5-19-9-14/h2-3,5,9,12,15-16H,4,6-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyRTAPUFADQSHYAI-CVEARBPZSA-N
MW358.47 g/mol
LogP2.10
Rot. Bonds3

About (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97423038) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97423038
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCc1csc(CN2CC[C@H]3C(=O)N(c4cccnc4)CCO[C@H]3C2)n1
InChIInChI=1S/C18H22N4O2S/c1-13-12-25-17(20-13)11-21-6-4-15-16(10-21)24-8-7-22(18(15)23)14-3-2-5-19-9-14/h2-3,5,9,12,15-16H,4,6-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyRTAPUFADQSHYAI-CVEARBPZSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-1-[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 18144733
1-(3,3-Dimethylmorpholin-4-yl)-2-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 48522088
N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 70715656
(5aR,9aR)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419349
(5aR,9aR)-8-(pyridine-2-carbonyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97423039
11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97502638
[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-4-ylmethanone
CID 97510649
[(4aR,9aR)-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 97511184
(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
[(5aR,9aS)-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone
CID 97511628
N-{[1-(2-Methoxyethyl)piperidin-4-YL]methyl}-2-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 72881857
1-(2,6-Dimethylmorpholin-4-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 52985512

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97423038) is (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is Cc1csc(CN2CC[C@H]3C(=O)N(c4cccnc4)CCO[C@H]3C2)n1.
What is the InChIKey of (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is RTAPUFADQSHYAI-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-13-12-25-17(20-13)11-21-6-4-15-16(10-21)24-8-7-22(18(15)23)14-3-2-5-19-9-14/h2-3,5,9,12,15-16H,4,6-8,10-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 358.47 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyridin-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97423038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).