2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C22H21ClN4O3S2 — CID 129235523

IUPAC2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCc2ccc(Cl)cc2)Cc2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C22H21ClN4O3S2/c1-15-20(21(28)26-32(2,29)30)25-22(31-15)27(12-11-16-7-9-19(23)10-8-16)14-18-5-3-17(13-24)4-6-18/h3-10H,11-12,14H2,1-2H3,(H,26,28)
InChIKeyZNEWBWVJROZIBO-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.92
Rot. Bonds8

About 2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235523) has the molecular formula C22H21ClN4O3S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID129235523
Molecular FormulaC22H21ClN4O3S2
Molecular Weight489.02 g/mol
Exact Mass488.07
IUPAC Name2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCc2ccc(Cl)cc2)Cc2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C22H21ClN4O3S2/c1-15-20(21(28)26-32(2,29)30)25-22(31-15)27(12-11-16-7-9-19(23)10-8-16)14-18-5-3-17(13-24)4-6-18/h3-10H,11-12,14H2,1-2H3,(H,26,28)
InChIKeyZNEWBWVJROZIBO-UHFFFAOYSA-N
XLogP3.92
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235523) is 2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(CCc2ccc(Cl)cc2)Cc2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is ZNEWBWVJROZIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S2/c1-15-20(21(28)26-32(2,29)30)25-22(31-15)27(12-11-16-7-9-19(23)10-8-16)14-18-5-3-17(13-24)4-6-18/h3-10H,11-12,14H2,1-2H3,(H,26,28).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).