[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone

C16H18N2O3S — CID 172896544

IUPAC[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C16H18N2O3S/c19-8-10-5-13-14(6-10)21-4-3-18(13)16(20)11-1-2-12-15(7-11)22-9-17-12/h1-2,7,9-10,13-14,19H,3-6,8H2/t10-,13+,14+/m1/s1
InChIKeyUCKYVMXTSOMRCU-SWHYSGLUSA-N
MW318.40 g/mol
LogP1.91
Rot. Bonds2

About [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone

[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone (PubChem CID 172896544) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone
PubChem CID172896544
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C16H18N2O3S/c19-8-10-5-13-14(6-10)21-4-3-18(13)16(20)11-1-2-12-15(7-11)22-9-17-12/h1-2,7,9-10,13-14,19H,3-6,8H2/t10-,13+,14+/m1/s1
InChIKeyUCKYVMXTSOMRCU-SWHYSGLUSA-N
XLogP1.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone with MolForge

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Related Compounds

[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 172896627
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 154569432
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 172896495
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208144
1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 154567800
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 155502101
formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate
CID 154923169
1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741825
2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one
CID 172897401
5-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 172897134
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 154563965

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone?
The IUPAC name of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone (CID 172896544) is [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone is O=C(c1ccc2ncsc2c1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21.
What is the InChIKey of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone?
The InChIKey is UCKYVMXTSOMRCU-SWHYSGLUSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-8-10-5-13-14(6-10)21-4-3-18(13)16(20)11-1-2-12-15(7-11)22-9-17-12/h1-2,7,9-10,13-14,19H,3-6,8H2/t10-,13+,14+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone?
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone has a molecular weight of 318.40 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 172896544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).