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

C20H32N4O3S — CID 172669564

IUPAC2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
SMILESCO[C@@H]1C[C@H]2CN(CC(=O)Nc3nc(C(C)(C)C)cs3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C20H32N4O3S/c1-12(25)21-15-6-13-8-24(9-14(13)7-16(15)27-5)10-18(26)23-19-22-17(11-28-19)20(2,3)4/h11,13-16H,6-10H2,1-5H3,(H,21,25)(H,22,23,26)/t13-,14+,15-,16-/m1/s1
InChIKeyKVOWKUXNBZPJMJ-QKPAOTATSA-N
MW408.57 g/mol
LogP2.24
Rot. Bonds5

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

2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide (PubChem CID 172669564) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
PubChem CID172669564
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
SMILESCO[C@@H]1C[C@H]2CN(CC(=O)Nc3nc(C(C)(C)C)cs3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C20H32N4O3S/c1-12(25)21-15-6-13-8-24(9-14(13)7-16(15)27-5)10-18(26)23-19-22-17(11-28-19)20(2,3)4/h11,13-16H,6-10H2,1-5H3,(H,21,25)(H,22,23,26)/t13-,14+,15-,16-/m1/s1
InChIKeyKVOWKUXNBZPJMJ-QKPAOTATSA-N
XLogP2.24
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 91841554
2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 172671396
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(3R)-3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]acetamide
CID 137052785
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 6465782
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-chloropropanamide
CID 60650220
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]acetamide
CID 124749387
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(prop-2-ynylamino)acetamide
CID 79287156
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 102683011
2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 172656051
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 24648463
N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669508
N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 91955897

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide (CID 172669564) is 2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide is CO[C@@H]1C[C@H]2CN(CC(=O)Nc3nc(C(C)(C)C)cs3)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is KVOWKUXNBZPJMJ-QKPAOTATSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-12(25)21-15-6-13-8-24(9-14(13)7-16(15)27-5)10-18(26)23-19-22-17(11-28-19)20(2,3)4/h11,13-16H,6-10H2,1-5H3,(H,21,25)(H,22,23,26)/t13-,14+,15-,16-/m1/s1.
What are the key properties of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide?
2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 408.57 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 172669564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).