N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide

C25H31N5O4S — CID 142921132

IUPACN-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
SMILESC=CCC/N=C(\C)Nc1cc(NC(=O)c2ccc(CN3C(C)(C)C(=O)NS3(=O)=O)cc2)ccc1C
InChIInChI=1S/C25H31N5O4S/c1-6-7-14-26-18(3)27-22-15-21(13-8-17(22)2)28-23(31)20-11-9-19(10-12-20)16-30-25(4,5)24(32)29-35(30,33)34/h6,8-13,15H,1,7,14,16H2,2-5H3,(H,26,27)(H,28,31)(H,29,32)
InChIKeyKGOGSKWUFFWBJW-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.61
Rot. Bonds8

About N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide

N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide (PubChem CID 142921132) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
PubChem CID142921132
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
SMILESC=CCC/N=C(\C)Nc1cc(NC(=O)c2ccc(CN3C(C)(C)C(=O)NS3(=O)=O)cc2)ccc1C
InChIInChI=1S/C25H31N5O4S/c1-6-7-14-26-18(3)27-22-15-21(13-8-17(22)2)28-23(31)20-11-9-19(10-12-20)16-30-25(4,5)24(32)29-35(30,33)34/h6,8-13,15H,1,7,14,16H2,2-5H3,(H,26,27)(H,28,31)(H,29,32)
InChIKeyKGOGSKWUFFWBJW-UHFFFAOYSA-N
XLogP3.61
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
CID 10319246
N-(5-acetamido-2-methylphenyl)-4-prop-2-enoxybenzamide
CID 46463696
N-(5-benzamido-2-methylphenyl)-4-(chloromethyl)benzamide
CID 22291056
N-(5-acetamido-2-methylphenyl)-4-fluorobenzamide
CID 60764705
N-(3,4-dimethylphenyl)-4-prop-2-enoxybenzamide
CID 4778952
N-(3-chloro-4-methylphenyl)-4-(methylsulfanylmethyl)benzamide
CID 2526021
N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 46338153
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55847335
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462
N-[3-(3-aminopropanoylamino)-4-methylphenyl]-4-chlorobenzamide
CID 82034507
[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55784939

Frequently Asked Questions

What is the IUPAC name of N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
The IUPAC name of N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide (CID 142921132) is N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
The canonical SMILES for N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide is C=CCC/N=C(\C)Nc1cc(NC(=O)c2ccc(CN3C(C)(C)C(=O)NS3(=O)=O)cc2)ccc1C.
What is the InChIKey of N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
The InChIKey is KGOGSKWUFFWBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-6-7-14-26-18(3)27-22-15-21(13-8-17(22)2)28-23(31)20-11-9-19(10-12-20)16-30-25(4,5)24(32)29-35(30,33)34/h6,8-13,15H,1,7,14,16H2,2-5H3,(H,26,27)(H,28,31)(H,29,32).
What are the key properties of N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide has a molecular weight of 497.62 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(N-but-3-enyl-C-methylcarbonimidoyl)amino]-4-methylphenyl]-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 142921132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).