N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C17H26N4O3S — CID 172663522

IUPACN-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CCc3csc(N)n3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C17H26N4O3S/c1-10(22)19-14-5-11-7-21(8-12(11)6-15(14)24-2)16(23)4-3-13-9-25-17(18)20-13/h9,11-12,14-15H,3-8H2,1-2H3,(H2,18,20)(H,19,22)/t11-,12+,14-,15-/m1/s1
InChIKeyHLPLNVIRPZLATQ-AYRXBEOTSA-N
MW366.49 g/mol
LogP1.05
Rot. Bonds5

About N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172663522) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172663522
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CCc3csc(N)n3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C17H26N4O3S/c1-10(22)19-14-5-11-7-21(8-12(11)6-15(14)24-2)16(23)4-3-13-9-25-17(18)20-13/h9,11-12,14-15H,3-8H2,1-2H3,(H2,18,20)(H,19,22)/t11-,12+,14-,15-/m1/s1
InChIKeyHLPLNVIRPZLATQ-AYRXBEOTSA-N
XLogP1.05
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172663522) is N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(C(=O)CCc3csc(N)n3)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is HLPLNVIRPZLATQ-AYRXBEOTSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-10(22)19-14-5-11-7-21(8-12(11)6-15(14)24-2)16(23)4-3-13-9-25-17(18)20-13/h9,11-12,14-15H,3-8H2,1-2H3,(H2,18,20)(H,19,22)/t11-,12+,14-,15-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 366.49 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172663522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).