2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide

C22H21F3N4O3S2 — CID 138701158

IUPAC2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1OC(F)(F)F)c1csc(NS(=O)C2CC2)n1
InChIInChI=1S/C22H21F3N4O3S2/c1-21(2,18-12-33-20(28-18)29-34(31)15-6-7-15)19(30)27-16-8-5-13(14-4-3-9-26-11-14)10-17(16)32-22(23,24)25/h3-5,8-12,15H,6-7H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyAYIDEXBRQNZCIN-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.26
Rot. Bonds8

About 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide (PubChem CID 138701158) has the molecular formula C22H21F3N4O3S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide
PubChem CID138701158
Molecular FormulaC22H21F3N4O3S2
Molecular Weight510.56 g/mol
Exact Mass510.10
IUPAC Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1OC(F)(F)F)c1csc(NS(=O)C2CC2)n1
InChIInChI=1S/C22H21F3N4O3S2/c1-21(2,18-12-33-20(28-18)29-34(31)15-6-7-15)19(30)27-16-8-5-13(14-4-3-9-26-11-14)10-17(16)32-22(23,24)25/h3-5,8-12,15H,6-7H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyAYIDEXBRQNZCIN-UHFFFAOYSA-N
XLogP5.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-4-pyridin-3-ylphenyl)-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide
CID 138701389
2-[2-(cyclobutylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-(4-pyridin-3-ylphenyl)propanamide
CID 138701461
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
CID 138701509
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[5-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-2-methylpropanamide
CID 138701429
N-[5-(5-chloro-3-pyridinyl)-3-fluoro-2-pyridinyl]-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide
CID 138701333
N-[4-(6-cyanopyrazin-2-yl)phenyl]-2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methylpropanamide
CID 138701239
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide
CID 155733998
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-(6-propan-2-yloxypyrazin-2-yl)-2-pyridinyl]propanamide
CID 138701191
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[4-(5-fluoro-3-pyridinyl)phenyl]butanamide
CID 138701381
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-(5-fluoro-3-pyridinyl)phenyl]-2-methylpropanamide
CID 138673862
2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-N-(2-fluoro-4-pyridin-3-ylphenyl)acetamide
CID 138701156
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-(4-pyridin-4-ylphenyl)acetamide
CID 138701338

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide (CID 138701158) is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide is CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1OC(F)(F)F)c1csc(NS(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is AYIDEXBRQNZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S2/c1-21(2,18-12-33-20(28-18)29-34(31)15-6-7-15)19(30)27-16-8-5-13(14-4-3-9-26-11-14)10-17(16)32-22(23,24)25/h3-5,8-12,15H,6-7H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide?
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 510.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-pyridin-3-yl-2-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 138701158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).