4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole

C25H25N3O2S3 — CID 2809748

IUPAC4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)s2)cs1
InChIInChI=1S/C25H25N3O2S3/c1-19-26-22(18-31-19)23-12-13-24(32-23)33(29,30)28-16-14-27(15-17-28)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,25H,14-17H2,1H3
InChIKeyYFLCNVNLHPKDNW-UHFFFAOYSA-N
MW495.70 g/mol
LogP5.28
Rot. Bonds6

About 4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole

4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole (PubChem CID 2809748) has the molecular formula C25H25N3O2S3 and a molecular weight of 495.70 g/mol. Its IUPAC name is 4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole
PubChem CID2809748
Molecular FormulaC25H25N3O2S3
Molecular Weight495.70 g/mol
Exact Mass495.11
IUPAC Name4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)s2)cs1
InChIInChI=1S/C25H25N3O2S3/c1-19-26-22(18-31-19)23-12-13-24(32-23)33(29,30)28-16-14-27(15-17-28)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,25H,14-17H2,1H3
InChIKeyYFLCNVNLHPKDNW-UHFFFAOYSA-N
XLogP5.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole (CID 2809748) is 4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole is Cc1nc(-c2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)s2)cs1.
What is the InChIKey of 4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole?
The InChIKey is YFLCNVNLHPKDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S3/c1-19-26-22(18-31-19)23-12-13-24(32-23)33(29,30)28-16-14-27(15-17-28)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,25H,14-17H2,1H3.
What are the key properties of 4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole?
4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole has a molecular weight of 495.70 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-benzhydrylpiperazin-1-yl)sulfonylthiophen-2-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 2809748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).