2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C21H31N3O3S2 — CID 95752273

IUPAC2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCN(Cc2csc(C(C)(C)C)n2)CC1
InChIInChI=1S/C21H31N3O3S2/c1-16-7-8-18(27-5)19(13-16)29(25,26)24-10-6-9-23(11-12-24)14-17-15-28-20(22-17)21(2,3)4/h7-8,13,15H,6,9-12,14H2,1-5H3
InChIKeyLMULITZANHCASE-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.65
Rot. Bonds5

About 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole

2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 95752273) has the molecular formula C21H31N3O3S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID95752273
Molecular FormulaC21H31N3O3S2
Molecular Weight437.63 g/mol
Exact Mass437.18
IUPAC Name2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCN(Cc2csc(C(C)(C)C)n2)CC1
InChIInChI=1S/C21H31N3O3S2/c1-16-7-8-18(27-5)19(13-16)29(25,26)24-10-6-9-23(11-12-24)14-17-15-28-20(22-17)21(2,3)4/h7-8,13,15H,6,9-12,14H2,1-5H3
InChIKeyLMULITZANHCASE-UHFFFAOYSA-N
XLogP3.65
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

N-{[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl}benzenesulfonamide
CID 16012471
2-methoxy-5-methyl-N-(2-(2-(4-(trifluoromethyl)phenyl)thiazol-4-yl)ethyl)benzenesulfonamide
CID 18575285
2-((4-((5-Fluoro-2-methoxyphenyl)sulfonyl)piperazin-1-yl)methyl)-4-phenylthiazole
CID 30868679
1-[(4-Tert-butyl-1,3-thiazol-2-yl)methyl]-4-(2-methoxy-5-methylbenzenesulfonyl)piperazine
CID 30868662
2-((4-((2-Methoxy-5-methylphenyl)sulfonyl)piperazin-1-yl)methyl)-4-(thiophen-2-yl)thiazole
CID 30868775
N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 7518684
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 7522045
4-(Tert-butyl)-2-((4-((5-fluoro-2-methoxyphenyl)sulfonyl)piperazin-1-yl)methyl)thiazole
CID 30463430
1-[2-Ethoxy-5-(2-methyl-1,3-thiazol-4-YL)benzenesulfonyl]-4-methylpiperazine
CID 53117967
4-[(2R)-1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)pyrrolidin-2-yl]-2-methyl-1,3-thiazole
CID 128850938
2-Methyl-4-[[4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 3868571
2-(4-Methoxyphenyl)-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 26574244

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 95752273) is 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole is COc1ccc(C)cc1S(=O)(=O)N1CCCN(Cc2csc(C(C)(C)C)n2)CC1.
What is the InChIKey of 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is LMULITZANHCASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S2/c1-16-7-8-18(27-5)19(13-16)29(25,26)24-10-6-9-23(11-12-24)14-17-15-28-20(22-17)21(2,3)4/h7-8,13,15H,6,9-12,14H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 437.63 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 95752273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).