(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C18H24N4S — CID 129374163

IUPAC(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESc1ccc(CN2C[C@@H]3CCC[C@H](NCc4csnn4)[C@@H]3C2)cc1
InChIInChI=1S/C18H24N4S/c1-2-5-14(6-3-1)10-22-11-15-7-4-8-18(17(15)12-22)19-9-16-13-23-21-20-16/h1-3,5-6,13,15,17-19H,4,7-12H2/t15-,17+,18-/m0/s1
InChIKeyMOODXJKMMJJRAQ-JQHSSLGASA-N
MW328.48 g/mol
LogP2.93
Rot. Bonds5

About (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 129374163) has the molecular formula C18H24N4S and a molecular weight of 328.48 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID129374163
Molecular FormulaC18H24N4S
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESc1ccc(CN2C[C@@H]3CCC[C@H](NCc4csnn4)[C@@H]3C2)cc1
InChIInChI=1S/C18H24N4S/c1-2-5-14(6-3-1)10-22-11-15-7-4-8-18(17(15)12-22)19-9-16-13-23-21-20-16/h1-3,5-6,13,15,17-19H,4,7-12H2/t15-,17+,18-/m0/s1
InChIKeyMOODXJKMMJJRAQ-JQHSSLGASA-N
XLogP2.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine with MolForge

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Related Compounds

(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129446459
3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol
CID 100903162
2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol
CID 166298244
1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol
CID 100705836
(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854119
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
(3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 124734886
3-[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]-N-methyl-N-phenylpropanamide
CID 75452590
(3aR,4S,6aR)-2-benzyl-N-[(2-ethylpyrazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854124
trans-(1R,2R)-2-fluoro-N-(thiadiazol-4-ylmethyl)cyclohexan-1-amine
CID 126791245
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 129374163) is (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is c1ccc(CN2C[C@@H]3CCC[C@H](NCc4csnn4)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is MOODXJKMMJJRAQ-JQHSSLGASA-N. The full InChI is InChI=1S/C18H24N4S/c1-2-5-14(6-3-1)10-22-11-15-7-4-8-18(17(15)12-22)19-9-16-13-23-21-20-16/h1-3,5-6,13,15,17-19H,4,7-12H2/t15-,17+,18-/m0/s1.
What are the key properties of (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 328.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 129374163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).