2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide

C21H18N4O3S2 — CID 145326691

IUPAC2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSNC(=O)c1nc(N(Cc2ccc3c(c2)OCO3)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C21H18N4O3S2/c1-13-19(20(26)24-29-2)23-21(30-13)25(16-6-3-14(10-22)4-7-16)11-15-5-8-17-18(9-15)28-12-27-17/h3-9H,11-12H2,1-2H3,(H,24,26)
InChIKeyLXFXWTIUYRQHSQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.40
Rot. Bonds6

About 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide

2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 145326691) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
PubChem CID145326691
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSNC(=O)c1nc(N(Cc2ccc3c(c2)OCO3)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C21H18N4O3S2/c1-13-19(20(26)24-29-2)23-21(30-13)25(16-6-3-14(10-22)4-7-16)11-15-5-8-17-18(9-15)28-12-27-17/h3-9H,11-12H2,1-2H3,(H,24,26)
InChIKeyLXFXWTIUYRQHSQ-UHFFFAOYSA-N
XLogP4.40
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698
2-[4-cyano-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326567
2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 155027928
2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027834
2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide
CID 155027761
2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 145326616
[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate
CID 174914852
2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235781
2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
CID 129235929
2-[N-benzyl-4-(difluoromethoxy)anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027694
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide
CID 155028100
[[2-[4-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinic acid
CID 174914938

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide (CID 145326691) is 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide is CSNC(=O)c1nc(N(Cc2ccc3c(c2)OCO3)c2ccc(C#N)cc2)sc1C.
What is the InChIKey of 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
The InChIKey is LXFXWTIUYRQHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-13-19(20(26)24-29-2)23-21(30-13)25(16-6-3-14(10-22)4-7-16)11-15-5-8-17-18(9-15)28-12-27-17/h3-9H,11-12H2,1-2H3,(H,24,26).
What are the key properties of 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145326691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).