4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide

C19H18N4O4S — CID 52713596

IUPAC4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCc1cc(-c2csc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)n2)c(C)o1
InChIInChI=1S/C19H18N4O4S/c1-10-7-14(11(2)27-10)16-9-28-19(21-16)22-18(24)12-3-6-15(20-13-4-5-13)17(8-12)23(25)26/h3,6-9,13,20H,4-5H2,1-2H3,(H,21,22,24)
InChIKeyWIGCPLLOOUHVNN-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.75
Rot. Bonds6

About 4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 52713596) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID52713596
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCc1cc(-c2csc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)n2)c(C)o1
InChIInChI=1S/C19H18N4O4S/c1-10-7-14(11(2)27-10)16-9-28-19(21-16)22-18(24)12-3-6-15(20-13-4-5-13)17(8-12)23(25)26/h3,6-9,13,20H,4-5H2,1-2H3,(H,21,22,24)
InChIKeyWIGCPLLOOUHVNN-UHFFFAOYSA-N
XLogP4.75
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 38986923
N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 55922780
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 52713593
4-chloro-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094660
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]acetamide
CID 47066446
4-(ethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 26362764
4-methoxy-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094711
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119300523
N-[2-[[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55976415

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 52713596) is 4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide is Cc1cc(-c2csc(NC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)n2)c(C)o1.
What is the InChIKey of 4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is WIGCPLLOOUHVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-10-7-14(11(2)27-10)16-9-28-19(21-16)22-18(24)12-3-6-15(20-13-4-5-13)17(8-12)23(25)26/h3,6-9,13,20H,4-5H2,1-2H3,(H,21,22,24).
What are the key properties of 4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 398.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 52713596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).