(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

C19H23N3O2S — CID 97419349

IUPAC(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
SMILESCc1ncsc1CN1CC[C@H]2C(=O)N(c3ccccc3)CCO[C@H]2C1
InChIInChI=1S/C19H23N3O2S/c1-14-18(25-13-20-14)12-21-8-7-16-17(11-21)24-10-9-22(19(16)23)15-5-3-2-4-6-15/h2-6,13,16-17H,7-12H2,1H3/t16-,17+/m1/s1
InChIKeyYNEQYZHFKBJGAY-SJORKVTESA-N
MW357.48 g/mol
LogP2.71
Rot. Bonds3

About (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

(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 (PubChem CID 97419349) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97419349
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(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
SMILESCc1ncsc1CN1CC[C@H]2C(=O)N(c3ccccc3)CCO[C@H]2C1
InChIInChI=1S/C19H23N3O2S/c1-14-18(25-13-20-14)12-21-8-7-16-17(11-21)24-10-9-22(19(16)23)15-5-3-2-4-6-15/h2-6,13,16-17H,7-12H2,1H3/t16-,17+/m1/s1
InChIKeyYNEQYZHFKBJGAY-SJORKVTESA-N
XLogP2.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 125249013
(5aS,8aS)-4-(furan-3-ylmethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97474971
(4aS,8aS)-4-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895400
(5aS,8aS)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97475501
N-methyl-6-[(2R)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-2-yl]pyridin-2-amine
CID 124957898
10-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986308
4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 131901433
2-(5-methyl-1H-imidazol-2-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 110104978
5-[[3-(1-benzylimidazol-2-yl)piperidin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 70766458
1-[(3S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 95714959
(2S,3aR,7aS)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124802821
2-(2,6-dimethylpyrimidin-4-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 110115918

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1CN1CC[C@H]2C(=O)N(c3ccccc3)CCO[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is YNEQYZHFKBJGAY-SJORKVTESA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14-18(25-13-20-14)12-21-8-7-16-17(11-21)24-10-9-22(19(16)23)15-5-3-2-4-6-15/h2-6,13,16-17H,7-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 357.48 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97419349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).