N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C20H25N3O3S — CID 119264448

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)C3CC4CCCCC4N3)n2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-25-17-8-7-13(10-18(17)26-2)16-11-27-20(22-16)23-19(24)15-9-12-5-3-4-6-14(12)21-15/h7-8,10-12,14-15,21H,3-6,9H2,1-2H3,(H,22,23,24)
InChIKeySOAJQIMYZOXNHR-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.69
Rot. Bonds5

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119264448) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119264448
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)C3CC4CCCCC4N3)n2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-25-17-8-7-13(10-18(17)26-2)16-11-27-20(22-16)23-19(24)15-9-12-5-3-4-6-14(12)21-15/h7-8,10-12,14-15,21H,3-6,9H2,1-2H3,(H,22,23,24)
InChIKeySOAJQIMYZOXNHR-UHFFFAOYSA-N
XLogP3.69
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

(2R,4R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 125134682
N-(4-acetyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 64556516
N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 3590296
2-(cyclopropylmethylamino)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 119676830
N-(3-chloro-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263900
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 43405521
N-(3-acetamido-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278933
(1R,2R,4S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 124818509
N-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114839778
N-[3-(3,4-dimethoxyphenyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119306726
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120616823
4-acetyl-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2321966

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119264448) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is COc1ccc(-c2csc(NC(=O)C3CC4CCCCC4N3)n2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is SOAJQIMYZOXNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-25-17-8-7-13(10-18(17)26-2)16-11-27-20(22-16)23-19(24)15-9-12-5-3-4-6-14(12)21-15/h7-8,10-12,14-15,21H,3-6,9H2,1-2H3,(H,22,23,24).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119264448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).