(3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

C16H22N4O3S — CID 167841643

IUPAC(3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESO=C(Nc1nnc(C2CCOCC2)s1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H22N4O3S/c21-16(20-7-10-11(8-20)13-2-1-12(10)23-13)17-15-19-18-14(24-15)9-3-5-22-6-4-9/h9-13H,1-8H2,(H,17,19,21)/t10-,11+,12+,13-
InChIKeyKAUCIVHMAQFPRT-FNFFVJSTSA-N
MW350.44 g/mol
LogP2.07
Rot. Bonds2

About (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

(3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (PubChem CID 167841643) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
PubChem CID167841643
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name(3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESO=C(Nc1nnc(C2CCOCC2)s1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H22N4O3S/c21-16(20-7-10-11(8-20)13-2-1-12(10)23-13)17-15-19-18-14(24-15)9-3-5-22-6-4-9/h9-13H,1-8H2,(H,17,19,21)/t10-,11+,12+,13-
InChIKeyKAUCIVHMAQFPRT-FNFFVJSTSA-N
XLogP2.07
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide with MolForge

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Related Compounds

2-cyclopropyl-6-methyl-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide
CID 128635594
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(oxan-4-yl)phenyl]urea
CID 166306171
1-(2-methylcyclohexyl)-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
CID 128635933
5-hydroxy-N-[5-(oxan-4-yl)-1,3-thiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 128912509
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(2-hydroxybenzoyl)piperazine-1-carboxamide
CID 55816993
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)-2-morpholin-4-ylacetamide
CID 71871802
(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carboxamide
CID 52502776
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39090374
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 42936586
(3R)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 52508589
(3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide
CID 166236076
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45267483

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (CID 167841643) is (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is O=C(Nc1nnc(C2CCOCC2)s1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is KAUCIVHMAQFPRT-FNFFVJSTSA-N. The full InChI is InChI=1S/C16H22N4O3S/c21-16(20-7-10-11(8-20)13-2-1-12(10)23-13)17-15-19-18-14(24-15)9-3-5-22-6-4-9/h9-13H,1-8H2,(H,17,19,21)/t10-,11+,12+,13-.
What are the key properties of (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
(3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-N-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 167841643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).