(3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C17H23N3OS — CID 129434872

IUPAC(3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESC[C@H](NC(=O)N1C[C@@H]2CC=CC[C@H]2C1)c1csc(C2CC2)n1
InChIInChI=1S/C17H23N3OS/c1-11(15-10-22-16(19-15)12-6-7-12)18-17(21)20-8-13-4-2-3-5-14(13)9-20/h2-3,10-14H,4-9H2,1H3,(H,18,21)/t11-,13-,14-/m0/s1
InChIKeyMYEIZRAJFXYJOM-UBHSHLNASA-N
MW317.46 g/mol
LogP3.69
Rot. Bonds3

About (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

(3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 129434872) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID129434872
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESC[C@H](NC(=O)N1C[C@@H]2CC=CC[C@H]2C1)c1csc(C2CC2)n1
InChIInChI=1S/C17H23N3OS/c1-11(15-10-22-16(19-15)12-6-7-12)18-17(21)20-8-13-4-2-3-5-14(13)9-20/h2-3,10-14H,4-9H2,1H3,(H,18,21)/t11-,13-,14-/m0/s1
InChIKeyMYEIZRAJFXYJOM-UBHSHLNASA-N
XLogP3.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide with MolForge

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Related Compounds

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CID 53016871
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CID 97212992
(3S)-N-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 95991014
1-[(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]urea
CID 95905111
3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 95969271
3-[(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 95969272
1-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 53016835
1-[(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97021499
4-(1-chloroethyl)-2-cyclopropyl-1,3-thiazole
CID 169267593
N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 95760970
1-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 75425428
N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 155951280

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 129434872) is (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is C[C@H](NC(=O)N1C[C@@H]2CC=CC[C@H]2C1)c1csc(C2CC2)n1.
What is the InChIKey of (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is MYEIZRAJFXYJOM-UBHSHLNASA-N. The full InChI is InChI=1S/C17H23N3OS/c1-11(15-10-22-16(19-15)12-6-7-12)18-17(21)20-8-13-4-2-3-5-14(13)9-20/h2-3,10-14H,4-9H2,1H3,(H,18,21)/t11-,13-,14-/m0/s1.
What are the key properties of (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
(3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 129434872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).