2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide

C18H22ClN3O4S2 — CID 90532472

IUPAC2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide
SMILESCCS(=O)(=O)N1CCc2nc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C18H22ClN3O4S2/c1-4-28(24,25)22-10-9-14-15(11-22)27-17(20-14)21-16(23)18(2,3)26-13-7-5-12(19)6-8-13/h5-8H,4,9-11H2,1-3H3,(H,20,21,23)
InChIKeyXTOABBZKAFMMNJ-UHFFFAOYSA-N
MW443.98 g/mol
LogP3.30
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide

2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide (PubChem CID 90532472) has the molecular formula C18H22ClN3O4S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide
PubChem CID90532472
Molecular FormulaC18H22ClN3O4S2
Molecular Weight443.98 g/mol
Exact Mass443.07
IUPAC Name2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide
SMILESCCS(=O)(=O)N1CCc2nc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C18H22ClN3O4S2/c1-4-28(24,25)22-10-9-14-15(11-22)27-17(20-14)21-16(23)18(2,3)26-13-7-5-12(19)6-8-13/h5-8H,4,9-11H2,1-3H3,(H,20,21,23)
InChIKeyXTOABBZKAFMMNJ-UHFFFAOYSA-N
XLogP3.30
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenoxy)-2-methyl-N-(5-methylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 71788250
2-(4-chlorophenoxy)-2-methyl-N-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 90532745
N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(4-methoxyphenyl)acetamide
CID 90532486
1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methoxyphenyl)methyl]urea
CID 90532599
1-tert-butyl-3-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 90532572
N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-propan-2-yloxybenzamide
CID 90532430
ethyl N-[5-(4-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528184
1-(4-chlorophenyl)-3-(5-methylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 90530991
1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea
CID 90532581
methyl N-[5-(5-chloro-2-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90529206
N-[5-(benzenesulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-chlorophenoxy)acetamide
CID 20975120
2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide
CID 20934116

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide (CID 90532472) is 2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide is CCS(=O)(=O)N1CCc2nc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)sc2C1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide?
The InChIKey is XTOABBZKAFMMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S2/c1-4-28(24,25)22-10-9-14-15(11-22)27-17(20-14)21-16(23)18(2,3)26-13-7-5-12(19)6-8-13/h5-8H,4,9-11H2,1-3H3,(H,20,21,23).
What are the key properties of 2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide?
2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide has a molecular weight of 443.98 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide is sourced from PubChem (CID 90532472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).