2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide

C25H26N4O4S2 — CID 129236177

IUPAC2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCOCCCS(=O)(=O)NC(=O)c1nc(N(Cc2ccccc2)c2ccc(C#N)cc2)sc1C1CC1
InChIInChI=1S/C25H26N4O4S2/c1-33-14-5-15-35(31,32)28-24(30)22-23(20-10-11-20)34-25(27-22)29(17-19-6-3-2-4-7-19)21-12-8-18(16-26)9-13-21/h2-4,6-9,12-13,20H,5,10-11,14-15,17H2,1H3,(H,28,30)
InChIKeyXELKKJYEIAMVRL-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.33
Rot. Bonds11

About 2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide

2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide (PubChem CID 129236177) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide
PubChem CID129236177
Molecular FormulaC25H26N4O4S2
Molecular Weight510.64 g/mol
Exact Mass510.14
IUPAC Name2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCOCCCS(=O)(=O)NC(=O)c1nc(N(Cc2ccccc2)c2ccc(C#N)cc2)sc1C1CC1
InChIInChI=1S/C25H26N4O4S2/c1-33-14-5-15-35(31,32)28-24(30)22-23(20-10-11-20)34-25(27-22)29(17-19-6-3-2-4-7-19)21-12-8-18(16-26)9-13-21/h2-4,6-9,12-13,20H,5,10-11,14-15,17H2,1H3,(H,28,30)
InChIKeyXELKKJYEIAMVRL-UHFFFAOYSA-N
XLogP4.33
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 129235751
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-morpholin-4-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 135354183
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 129235511
2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 129235563
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 135354066
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide
CID 135354112
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235667
5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235672
N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol
CID 145326600
2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 135354094

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide (CID 129236177) is 2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide is COCCCS(=O)(=O)NC(=O)c1nc(N(Cc2ccccc2)c2ccc(C#N)cc2)sc1C1CC1.
What is the InChIKey of 2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XELKKJYEIAMVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S2/c1-33-14-5-15-35(31,32)28-24(30)22-23(20-10-11-20)34-25(27-22)29(17-19-6-3-2-4-7-19)21-12-8-18(16-26)9-13-21/h2-4,6-9,12-13,20H,5,10-11,14-15,17H2,1H3,(H,28,30).
What are the key properties of 2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide?
2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-4-cyanoanilino)-5-cyclopropyl-N-(3-methoxypropylsulfonyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129236177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).