N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide

C21H21N3O2S — CID 50765979

IUPACN-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide
SMILESCc1ccccc1NC(=O)C1CC2CSCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H21N3O2S/c1-13-6-2-4-8-17(13)22-19(25)16-10-14-11-27-12-24(14)21(16)15-7-3-5-9-18(15)23-20(21)26/h2-9,14,16H,10-12H2,1H3,(H,22,25)(H,23,26)
InChIKeyBCHBUMSXQABCFR-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.18
Rot. Bonds2

About N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide

N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide (PubChem CID 50765979) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide
PubChem CID50765979
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide
SMILESCc1ccccc1NC(=O)C1CC2CSCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H21N3O2S/c1-13-6-2-4-8-17(13)22-19(25)16-10-14-11-27-12-24(14)21(16)15-7-3-5-9-18(15)23-20(21)26/h2-9,14,16H,10-12H2,1H3,(H,22,25)(H,23,26)
InChIKeyBCHBUMSXQABCFR-UHFFFAOYSA-N
XLogP3.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide?
The IUPAC name of N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide (CID 50765979) is N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide is Cc1ccccc1NC(=O)C1CC2CSCN2C12C(=O)Nc1ccccc12.
What is the InChIKey of N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide?
The InChIKey is BCHBUMSXQABCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-13-6-2-4-8-17(13)22-19(25)16-10-14-11-27-12-24(14)21(16)15-7-3-5-9-18(15)23-20(21)26/h2-9,14,16H,10-12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide?
N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide is sourced from PubChem (CID 50765979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).