(5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

C12H17N3O2S — CID 97419281

IUPAC(5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@H]2CN(Cc3nccs3)CC[C@@H]12
InChIInChI=1S/C12H17N3O2S/c16-12-9-1-4-15(8-11-13-3-6-18-11)7-10(9)17-5-2-14-12/h3,6,9-10H,1-2,4-5,7-8H2,(H,14,16)/t9-,10+/m1/s1
InChIKeyXZFTXDHZZDBMRP-ZJUUUORDSA-N
MW267.35 g/mol
LogP0.48
Rot. Bonds2

About (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419281) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419281
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name(5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@H]2CN(Cc3nccs3)CC[C@@H]12
InChIInChI=1S/C12H17N3O2S/c16-12-9-1-4-15(8-11-13-3-6-18-11)7-10(9)17-5-2-14-12/h3,6,9-10H,1-2,4-5,7-8H2,(H,14,16)/t9-,10+/m1/s1
InChIKeyXZFTXDHZZDBMRP-ZJUUUORDSA-N
XLogP0.48
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

Oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 118741024
2-methyl-N-[(3R)-1-oxo-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]propanamide
CID 170758129
(5aR,9aR)-4-(cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 155838106
7-Methyl-6-(methylamino)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-5-one
CID 20590331
2-[1-(2-hydroxybutyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 146617114
(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 170758970
3-piperidin-4-yloxy-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 55251443
2-piperidin-4-yloxy-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 63875543
2-morpholin-2-yl-N-[1-(1,3-thiazol-2-yl)propyl]acetamide
CID 66428336
2-morpholin-2-yl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 66428544
2-morpholin-2-yl-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 66429387
2-morpholin-2-yl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 66429582

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (CID 97419281) is (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is O=C1NCCO[C@H]2CN(Cc3nccs3)CC[C@@H]12.
What is the InChIKey of (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is XZFTXDHZZDBMRP-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-12-9-1-4-15(8-11-13-3-6-18-11)7-10(9)17-5-2-14-12/h3,6,9-10H,1-2,4-5,7-8H2,(H,14,16)/t9-,10+/m1/s1.
What are the key properties of (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 267.35 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-(1,3-thiazol-2-ylmethyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).