4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole

C22H24N2O3S2 — CID 18293013

IUPAC4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)c1
InChIInChI=1S/C22H24N2O3S2/c1-27-19-8-6-7-18(15-19)22-23-21(16-28-22)17-9-11-20(12-10-17)29(25,26)24-13-4-2-3-5-14-24/h6-12,15-16H,2-5,13-14H2,1H3
InChIKeyOHYGWMBWQVXVJU-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.05
Rot. Bonds5

About 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole

4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 18293013) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole
PubChem CID18293013
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Name4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)c1
InChIInChI=1S/C22H24N2O3S2/c1-27-19-8-6-7-18(15-19)22-23-21(16-28-22)17-9-11-20(12-10-17)29(25,26)24-13-4-2-3-5-14-24/h6-12,15-16H,2-5,13-14H2,1H3
InChIKeyOHYGWMBWQVXVJU-UHFFFAOYSA-N
XLogP5.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole
CID 5121122
2-phenyl-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 1034342
2-(4-chlorophenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 1033169
2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 154811104
2-(3-methylthiophen-2-yl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 35618551
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463718
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463720
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 6276598
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
1-(4-methoxyphenyl)sulfonyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16831850
3-(2-methoxyphenoxy)-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butan-2-one
CID 158149950
2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole
CID 17473063

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole (CID 18293013) is 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)c1.
What is the InChIKey of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The InChIKey is OHYGWMBWQVXVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-27-19-8-6-7-18(15-19)22-23-21(16-28-22)17-9-11-20(12-10-17)29(25,26)24-13-4-2-3-5-14-24/h6-12,15-16H,2-5,13-14H2,1H3.
What are the key properties of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole?
4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 428.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 18293013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).