(3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C17H18N4O3S2 — CID 124879966

IUPAC(3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOCc1nnc(NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)s1
InChIInChI=1S/C17H18N4O3S2/c1-17(2)12(13(22)18-16-20-19-11(25-16)8-24-3)21-14(23)9-6-4-5-7-10(9)15(21)26-17/h4-7,12,15H,8H2,1-3H3,(H,18,20,22)/t12-,15+/m1/s1
InChIKeyXWPFPLCLEDAUJE-DOMZBBRYSA-N
MW390.49 g/mol
LogP2.67
Rot. Bonds4

About (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 124879966) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID124879966
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name(3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOCc1nnc(NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)s1
InChIInChI=1S/C17H18N4O3S2/c1-17(2)12(13(22)18-16-20-19-11(25-16)8-24-3)21-14(23)9-6-4-5-7-10(9)15(21)26-17/h4-7,12,15H,8H2,1-3H3,(H,18,20,22)/t12-,15+/m1/s1
InChIKeyXWPFPLCLEDAUJE-DOMZBBRYSA-N
XLogP2.67
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

2,2-dimethyl-N-(1-methylpyrazol-3-yl)-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 91821404
(3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51720391
2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3814050
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3826455
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3721389
(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41057979
N-[1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4907204
2,2-dimethyl-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4588285
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40944879
(4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95388861
N-cyclohexyl-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4616932
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734550

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 124879966) is (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is COCc1nnc(NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)s1.
What is the InChIKey of (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is XWPFPLCLEDAUJE-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-17(2)12(13(22)18-16-20-19-11(25-16)8-24-3)21-14(23)9-6-4-5-7-10(9)15(21)26-17/h4-7,12,15H,8H2,1-3H3,(H,18,20,22)/t12-,15+/m1/s1.
What are the key properties of (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 124879966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).