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

C26H21ClN4OS2 — CID 155027928

IUPAC2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NSCc1cccc(Cl)c1
InChIInChI=1S/C26H21ClN4OS2/c1-18-24(25(32)30-33-17-21-8-5-9-22(27)14-21)29-26(34-18)31(16-20-6-3-2-4-7-20)23-12-10-19(15-28)11-13-23/h2-14H,16-17H2,1H3,(H,30,32)
InChIKeyGPYZCMPWJCITTH-UHFFFAOYSA-N
MW505.07 g/mol
LogP6.89
Rot. Bonds8

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

2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 155027928) has the molecular formula C26H21ClN4OS2 and a molecular weight of 505.07 g/mol. Its IUPAC name is 2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID155027928
Molecular FormulaC26H21ClN4OS2
Molecular Weight505.07 g/mol
Exact Mass504.08
IUPAC Name2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NSCc1cccc(Cl)c1
InChIInChI=1S/C26H21ClN4OS2/c1-18-24(25(32)30-33-17-21-8-5-9-22(27)14-21)29-26(34-18)31(16-20-6-3-2-4-7-20)23-12-10-19(15-28)11-13-23/h2-14H,16-17H2,1H3,(H,30,32)
InChIKeyGPYZCMPWJCITTH-UHFFFAOYSA-N
XLogP6.89
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.07
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
CID 129235929
2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326691
5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235672
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698
2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236049
2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide
CID 155027761
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 129235511
2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027673
2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326794
2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235840
2-[4-cyano-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326567

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide (CID 155027928) is 2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccccc2)c2ccc(C#N)cc2)nc1C(=O)NSCc1cccc(Cl)c1.
What is the InChIKey of 2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is GPYZCMPWJCITTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4OS2/c1-18-24(25(32)30-33-17-21-8-5-9-22(27)14-21)29-26(34-18)31(16-20-6-3-2-4-7-20)23-12-10-19(15-28)11-13-23/h2-14H,16-17H2,1H3,(H,30,32).
What are the key properties of 2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide?
2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 505.07 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155027928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).