N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide

C28H33N3O4S2 — CID 4103146

IUPACN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc(S(=O)(=O)N4CC5(C)CC4CC(C)(C)C5)cc3)sc2C)cc1
InChIInChI=1S/C28H33N3O4S2/c1-18-24(19-6-10-22(35-5)11-7-19)29-26(36-18)30-25(32)20-8-12-23(13-9-20)37(33,34)31-17-28(4)15-21(31)14-27(2,3)16-28/h6-13,21H,14-17H2,1-5H3,(H,29,30,32)
InChIKeySHQCAYHZIPBZQU-UHFFFAOYSA-N
MW539.72 g/mol
LogP5.97
Rot. Bonds6

About N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide

N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide (PubChem CID 4103146) has the molecular formula C28H33N3O4S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
PubChem CID4103146
Molecular FormulaC28H33N3O4S2
Molecular Weight539.72 g/mol
Exact Mass539.19
IUPAC NameN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc(S(=O)(=O)N4CC5(C)CC4CC(C)(C)C5)cc3)sc2C)cc1
InChIInChI=1S/C28H33N3O4S2/c1-18-24(19-6-10-22(35-5)11-7-19)29-26(36-18)30-25(32)20-8-12-23(13-9-20)37(33,34)31-17-28(4)15-21(31)14-27(2,3)16-28/h6-13,21H,14-17H2,1-5H3,(H,29,30,32)
InChIKeySHQCAYHZIPBZQU-UHFFFAOYSA-N
XLogP5.97
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 23908528
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 4067266
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
CID 98143784
4-tert-butyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 1315978
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2310299
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 7916056
1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
CID 25191707
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829217
4-chloro-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
CID 26116977
N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 2810041
4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 50936527

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide (CID 4103146) is N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide is COc1ccc(-c2nc(NC(=O)c3ccc(S(=O)(=O)N4CC5(C)CC4CC(C)(C)C5)cc3)sc2C)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?
The InChIKey is SHQCAYHZIPBZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S2/c1-18-24(19-6-10-22(35-5)11-7-19)29-26(36-18)30-25(32)20-8-12-23(13-9-20)37(33,34)31-17-28(4)15-21(31)14-27(2,3)16-28/h6-13,21H,14-17H2,1-5H3,(H,29,30,32).
What are the key properties of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide has a molecular weight of 539.72 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide is sourced from PubChem (CID 4103146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).