N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide

C21H18N4O4S — CID 1468297

IUPACN-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H18N4O4S/c1-12-18(20(27)23-16-8-5-13-3-2-4-15(13)11-16)30-21(22-12)24-19(26)14-6-9-17(10-7-14)25(28)29/h5-11H,2-4H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyUEOILAQCWQYBDT-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.35
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide

N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide (PubChem CID 1468297) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
PubChem CID1468297
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H18N4O4S/c1-12-18(20(27)23-16-8-5-13-3-2-4-15(13)11-16)30-21(22-12)24-19(26)14-6-9-17(10-7-14)25(28)29/h5-11H,2-4H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyUEOILAQCWQYBDT-UHFFFAOYSA-N
XLogP4.35
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
CID 1468154
N-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxamide
CID 1468296
methyl 4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 44922171
4-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3324049
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-nitrobenzamide
CID 8921001
4-methyl-2-[[4-(methylamino)benzoyl]amino]-N-phenyl-1,3-thiazole-5-carboxamide
CID 144822340
4-methyl-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-N-phenyl-1,3-thiazole-5-carboxamide
CID 108784552
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-nitrophenyl)acetamide
CID 9398234
N-(2,3-dihydro-1H-inden-5-yl)-4-methylthiadiazole-5-carboxamide
CID 9087191
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30142383
2-[(4-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 1468246

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide (CID 1468297) is N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide?
The InChIKey is UEOILAQCWQYBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-12-18(20(27)23-16-8-5-13-3-2-4-15(13)11-16)30-21(22-12)24-19(26)14-6-9-17(10-7-14)25(28)29/h5-11H,2-4H2,1H3,(H,23,27)(H,22,24,26).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide?
N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1468297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).