2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole

C17H25N3O2S3 — CID 50835167

IUPAC2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole
SMILESCCN1CCN(S(=O)(=O)c2cc(-c3nc(C(C)C)cs3)sc2C)CC1
InChIInChI=1S/C17H25N3O2S3/c1-5-19-6-8-20(9-7-19)25(21,22)16-10-15(24-13(16)4)17-18-14(11-23-17)12(2)3/h10-12H,5-9H2,1-4H3
InChIKeyFEEIIIVGCOQCMH-UHFFFAOYSA-N
MW399.61 g/mol
LogP3.63
Rot. Bonds5

About 2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole

2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole (PubChem CID 50835167) has the molecular formula C17H25N3O2S3 and a molecular weight of 399.61 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole
PubChem CID50835167
Molecular FormulaC17H25N3O2S3
Molecular Weight399.61 g/mol
Exact Mass399.11
IUPAC Name2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole
SMILESCCN1CCN(S(=O)(=O)c2cc(-c3nc(C(C)C)cs3)sc2C)CC1
InChIInChI=1S/C17H25N3O2S3/c1-5-19-6-8-20(9-7-19)25(21,22)16-10-15(24-13(16)4)17-18-14(11-23-17)12(2)3/h10-12H,5-9H2,1-4H3
InChIKeyFEEIIIVGCOQCMH-UHFFFAOYSA-N
XLogP3.63
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.61
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole (CID 50835167) is 2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole is CCN1CCN(S(=O)(=O)c2cc(-c3nc(C(C)C)cs3)sc2C)CC1.
What is the InChIKey of 2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole?
The InChIKey is FEEIIIVGCOQCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S3/c1-5-19-6-8-20(9-7-19)25(21,22)16-10-15(24-13(16)4)17-18-14(11-23-17)12(2)3/h10-12H,5-9H2,1-4H3.
What are the key properties of 2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole?
2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole has a molecular weight of 399.61 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 50835167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).