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

C21H21ClN2O2S2 — CID 5121122

IUPAC4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole
SMILESO=S(=O)(c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1)N1CCCCCC1
InChIInChI=1S/C21H21ClN2O2S2/c22-18-9-5-17(6-10-18)21-23-20(15-27-21)16-7-11-19(12-8-16)28(25,26)24-13-3-1-2-4-14-24/h5-12,15H,1-4,13-14H2
InChIKeyOVJJHRRFPGPDCT-UHFFFAOYSA-N
MW433.00 g/mol
LogP5.70
Rot. Bonds4

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

4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole (PubChem CID 5121122) has the molecular formula C21H21ClN2O2S2 and a molecular weight of 433.00 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole
PubChem CID5121122
Molecular FormulaC21H21ClN2O2S2
Molecular Weight433.00 g/mol
Exact Mass432.07
IUPAC Name4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole
SMILESO=S(=O)(c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1)N1CCCCCC1
InChIInChI=1S/C21H21ClN2O2S2/c22-18-9-5-17(6-10-18)21-23-20(15-27-21)16-7-11-19(12-8-16)28(25,26)24-13-3-1-2-4-14-24/h5-12,15H,1-4,13-14H2
InChIKeyOVJJHRRFPGPDCT-UHFFFAOYSA-N
XLogP5.70
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 1033169
4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 18293013
2-phenyl-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 1034342
2-(3-methylthiophen-2-yl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 35618551
N-(3,5-dichlorophenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 163342619
4-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]phenol
CID 135687417
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 30463446
N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2852816
2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 154811104
4-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]morpholine
CID 43001422
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 3492947
1-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2,5-dione
CID 55921685

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole?
The IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole (CID 5121122) is 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole.
What is the SMILES notation for 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole?
The canonical SMILES for 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole is O=S(=O)(c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1)N1CCCCCC1.
What is the InChIKey of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole?
The InChIKey is OVJJHRRFPGPDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S2/c22-18-9-5-17(6-10-18)21-23-20(15-27-21)16-7-11-19(12-8-16)28(25,26)24-13-3-1-2-4-14-24/h5-12,15H,1-4,13-14H2.
What are the key properties of 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole?
4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole has a molecular weight of 433.00 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole is sourced from PubChem (CID 5121122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).