3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one

C24H38N2O2S — CID 163599113

IUPAC3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one
SMILESO=C1CCC2SCC(C=C3CC3)C(C(O)N(C3CCCCC3)C3CCCCC3)N12
InChIInChI=1S/C24H38N2O2S/c27-21-13-14-22-26(21)23(18(16-29-22)15-17-11-12-17)24(28)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h15,18-20,22-24,28H,1-14,16H2
InChIKeyGWBYBPQZQZBELZ-UHFFFAOYSA-N
MW418.65 g/mol
LogP4.67
Rot. Bonds5

About 3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one

3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one (PubChem CID 163599113) has the molecular formula C24H38N2O2S and a molecular weight of 418.65 g/mol. Its IUPAC name is 3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one.

Molecular Properties

Compound Name3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one
PubChem CID163599113
Molecular FormulaC24H38N2O2S
Molecular Weight418.65 g/mol
Exact Mass418.27
IUPAC Name3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one
SMILESO=C1CCC2SCC(C=C3CC3)C(C(O)N(C3CCCCC3)C3CCCCC3)N12
InChIInChI=1S/C24H38N2O2S/c27-21-13-14-22-26(21)23(18(16-29-22)15-17-11-12-17)24(28)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h15,18-20,22-24,28H,1-14,16H2
InChIKeyGWBYBPQZQZBELZ-UHFFFAOYSA-N
XLogP4.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
CID 89476337
5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 150894502
cyclopropylidenemethylcyclopentane
CID 148648629
(3R)-N-cyclohexyl-1-(cyclohexylmethyl)-N-methyl-6-oxopiperidine-3-carboxamide
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N-cyclohexyl-1-(cyclohexylmethyl)-N-methyl-6-oxopiperidine-3-carboxamide
CID 45192231
2-(1-hydroxybutyl)cycloheptan-1-one
CID 22618934
N-cyclohexyl-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 78859850
1-cyclohexyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyrrolidin-2-one
CID 13179705
(3R,6S)-6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 173252066
1-[2-[cyclohexyl(2-hydroxyethyl)amino]acetyl]pyrrolidin-2-one
CID 60694146
(2S)-1-cyclobutyl-5-oxopyrrolidine-2-carboxylic acid
CID 67462914
(2S)-1-cyclopentyl-5-oxopyrrolidine-2-carboxylic acid
CID 67459886

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one?
The IUPAC name of 3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one (CID 163599113) is 3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one.
What is the SMILES notation for 3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one?
The canonical SMILES for 3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one is O=C1CCC2SCC(C=C3CC3)C(C(O)N(C3CCCCC3)C3CCCCC3)N12.
What is the InChIKey of 3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one?
The InChIKey is GWBYBPQZQZBELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2S/c27-21-13-14-22-26(21)23(18(16-29-22)15-17-11-12-17)24(28)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h15,18-20,22-24,28H,1-14,16H2.
What are the key properties of 3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one?
3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one has a molecular weight of 418.65 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylidenemethyl)-4-[(dicyclohexylamino)-hydroxymethyl]-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-6-one is sourced from PubChem (CID 163599113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).