N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide

C21H24N4O3S — CID 172670595

IUPACN-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N[C@H]2C[C@H]3CN(Cc4nc5ccccc5s4)C[C@H]3C[C@@H]2O)on1
InChIInChI=1S/C21H24N4O3S/c1-12-6-18(28-24-12)21(27)23-16-7-13-9-25(10-14(13)8-17(16)26)11-20-22-15-4-2-3-5-19(15)29-20/h2-6,13-14,16-17,26H,7-11H2,1H3,(H,23,27)/t13-,14+,16-,17-/m0/s1
InChIKeyCNCHJPNOXMSVTL-FSDCSDTHSA-N
MW412.52 g/mol
LogP2.59
Rot. Bonds4

About N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide

N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 172670595) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID172670595
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N[C@H]2C[C@H]3CN(Cc4nc5ccccc5s4)C[C@H]3C[C@@H]2O)on1
InChIInChI=1S/C21H24N4O3S/c1-12-6-18(28-24-12)21(27)23-16-7-13-9-25(10-14(13)8-17(16)26)11-20-22-15-4-2-3-5-19(15)29-20/h2-6,13-14,16-17,26H,7-11H2,1H3,(H,23,27)/t13-,14+,16-,17-/m0/s1
InChIKeyCNCHJPNOXMSVTL-FSDCSDTHSA-N
XLogP2.59
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 9238002
4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 56809888
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662093
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide
CID 172663419
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-methyl-1,2-oxazole-5-carboxamide
CID 34191800
5-(1,3-benzothiazol-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
CID 134788814
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 55512165
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646218
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N,N-dipropylacetamide
CID 112796921

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide (CID 172670595) is N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)N[C@H]2C[C@H]3CN(Cc4nc5ccccc5s4)C[C@H]3C[C@@H]2O)on1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is CNCHJPNOXMSVTL-FSDCSDTHSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-12-6-18(28-24-12)21(27)23-16-7-13-9-25(10-14(13)8-17(16)26)11-20-22-15-4-2-3-5-19(15)29-20/h2-6,13-14,16-17,26H,7-11H2,1H3,(H,23,27)/t13-,14+,16-,17-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 172670595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).