2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole

C20H23N3O3S2 — CID 46823413

IUPAC2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-15(20-21-18-5-3-4-6-19(18)27-20)22-11-13-23(14-12-22)28(24,25)17-9-7-16(26-2)8-10-17/h3-10,15H,11-14H2,1-2H3
InChIKeyPKDWZYZDYWTCKC-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.37
Rot. Bonds5

About 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole

2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole (PubChem CID 46823413) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
PubChem CID46823413
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-15(20-21-18-5-3-4-6-19(18)27-20)22-11-13-23(14-12-22)28(24,25)17-9-7-16(26-2)8-10-17/h3-10,15H,11-14H2,1-2H3
InChIKeyPKDWZYZDYWTCKC-UHFFFAOYSA-N
XLogP3.37
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 43031251
2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823436
2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 34041712
2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 51869364
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846055
1-(difluoromethyl)-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzimidazole
CID 42926494
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline
CID 59993146
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 39445111
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
N-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831825
5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 29363641

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole (CID 46823413) is 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole is COc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
The InChIKey is PKDWZYZDYWTCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-15(20-21-18-5-3-4-6-19(18)27-20)22-11-13-23(14-12-22)28(24,25)17-9-7-16(26-2)8-10-17/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole has a molecular weight of 417.56 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 46823413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).