N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide

C18H22ClN3O3S2 — CID 53149469

IUPACN-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1csc(C2CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)n1
InChIInChI=1S/C18H22ClN3O3S2/c1-12-16(19)6-3-7-17(12)27(24,25)22-8-4-5-14(10-22)18-21-15(11-26-18)9-20-13(2)23/h3,6-7,11,14H,4-5,8-10H2,1-2H3,(H,20,23)
InChIKeyTVENYHUCMBSXKD-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.31
Rot. Bonds5

About N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide

N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide (PubChem CID 53149469) has the molecular formula C18H22ClN3O3S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide
PubChem CID53149469
Molecular FormulaC18H22ClN3O3S2
Molecular Weight427.98 g/mol
Exact Mass427.08
IUPAC NameN-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1csc(C2CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)n1
InChIInChI=1S/C18H22ClN3O3S2/c1-12-16(19)6-3-7-17(12)27(24,25)22-8-4-5-14(10-22)18-21-15(11-26-18)9-20-13(2)23/h3,6-7,11,14H,4-5,8-10H2,1-2H3,(H,20,23)
InChIKeyTVENYHUCMBSXKD-UHFFFAOYSA-N
XLogP3.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide (CID 53149469) is N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide is CC(=O)NCc1csc(C2CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)n1.
What is the InChIKey of N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide?
The InChIKey is TVENYHUCMBSXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S2/c1-12-16(19)6-3-7-17(12)27(24,25)22-8-4-5-14(10-22)18-21-15(11-26-18)9-20-13(2)23/h3,6-7,11,14H,4-5,8-10H2,1-2H3,(H,20,23).
What are the key properties of N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide?
N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide has a molecular weight of 427.98 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-1,3-thiazol-4-yl]methyl]acetamide is sourced from PubChem (CID 53149469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).