1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone

C18H32N2O4S — CID 118131750

IUPAC1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
SMILESCCCCO[C@@H]1[C@H]2N=C(N(C)C)S[C@H]2O[C@H](C(C)=O)[C@H]1OCCCC
InChIInChI=1S/C18H32N2O4S/c1-6-8-10-22-15-13-17(25-18(19-13)20(4)5)24-14(12(3)21)16(15)23-11-9-7-2/h13-17H,6-11H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyKUTKBNPZHWORKY-WRQOLXDDSA-N
MW372.53 g/mol
LogP2.70
Rot. Bonds9

About 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone

1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone (PubChem CID 118131750) has the molecular formula C18H32N2O4S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
PubChem CID118131750
Molecular FormulaC18H32N2O4S
Molecular Weight372.53 g/mol
Exact Mass372.21
IUPAC Name1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
SMILESCCCCO[C@@H]1[C@H]2N=C(N(C)C)S[C@H]2O[C@H](C(C)=O)[C@H]1OCCCC
InChIInChI=1S/C18H32N2O4S/c1-6-8-10-22-15-13-17(25-18(19-13)20(4)5)24-14(12(3)21)16(15)23-11-9-7-2/h13-17H,6-11H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyKUTKBNPZHWORKY-WRQOLXDDSA-N
XLogP2.70
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone with MolForge

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Related Compounds

(3aR,5R,6R,7R,7aR)-6,7-dibutoxy-5-(2-fluoroethyl)-N,N-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
CID 69280808
[(3aR,5S,6S,7R,7aR)-5-acetyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 69084034
[(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 132917110
(3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde
CID 118131732
2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 69083599
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 158736009
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate
CID 69280755
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5R,6R,7S,7aR)-5-(2-fluoroethyl)-N,N,6-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine;trichloroborane
CID 159623589
tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 69280762
methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate
CID 90269474
[(5R,6S,7R)-6,7-diacetyloxy-2-butyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153267

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone?
The IUPAC name of 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone (CID 118131750) is 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone?
The canonical SMILES for 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone is CCCCO[C@@H]1[C@H]2N=C(N(C)C)S[C@H]2O[C@H](C(C)=O)[C@H]1OCCCC.
What is the InChIKey of 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone?
The InChIKey is KUTKBNPZHWORKY-WRQOLXDDSA-N. The full InChI is InChI=1S/C18H32N2O4S/c1-6-8-10-22-15-13-17(25-18(19-13)20(4)5)24-14(12(3)21)16(15)23-11-9-7-2/h13-17H,6-11H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone?
1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone has a molecular weight of 372.53 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone is sourced from PubChem (CID 118131750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).