5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C22H21ClF3N3O2S2 — CID 2358924

IUPAC5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCc1ccc(S(=O)(=O)c2nc(Nc3cc(C(F)(F)F)ccc3N3CCCCC3)sc2Cl)cc1
InChIInChI=1S/C22H21ClF3N3O2S2/c1-14-5-8-16(9-6-14)33(30,31)20-19(23)32-21(28-20)27-17-13-15(22(24,25)26)7-10-18(17)29-11-3-2-4-12-29/h5-10,13H,2-4,11-12H2,1H3,(H,27,28)
InChIKeyBEMQNKNXIUJLTM-UHFFFAOYSA-N
MW516.01 g/mol
LogP6.69
Rot. Bonds5

About 5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 2358924) has the molecular formula C22H21ClF3N3O2S2 and a molecular weight of 516.01 g/mol. Its IUPAC name is 5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID2358924
Molecular FormulaC22H21ClF3N3O2S2
Molecular Weight516.01 g/mol
Exact Mass515.07
IUPAC Name5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCc1ccc(S(=O)(=O)c2nc(Nc3cc(C(F)(F)F)ccc3N3CCCCC3)sc2Cl)cc1
InChIInChI=1S/C22H21ClF3N3O2S2/c1-14-5-8-16(9-6-14)33(30,31)20-19(23)32-21(28-20)27-17-13-15(22(24,25)26)7-10-18(17)29-11-3-2-4-12-29/h5-10,13H,2-4,11-12H2,1H3,(H,27,28)
InChIKeyBEMQNKNXIUJLTM-UHFFFAOYSA-N
XLogP6.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 2358924) is 5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is Cc1ccc(S(=O)(=O)c2nc(Nc3cc(C(F)(F)F)ccc3N3CCCCC3)sc2Cl)cc1.
What is the InChIKey of 5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is BEMQNKNXIUJLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2S2/c1-14-5-8-16(9-6-14)33(30,31)20-19(23)32-21(28-20)27-17-13-15(22(24,25)26)7-10-18(17)29-11-3-2-4-12-29/h5-10,13H,2-4,11-12H2,1H3,(H,27,28).
What are the key properties of 5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 516.01 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methylphenyl)sulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2358924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).