4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one

C19H21N3O3S3 — CID 2080513

IUPAC4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H21N3O3S3/c23-18(8-3-7-17-20-15-5-1-2-6-16(15)27-17)21-10-12-22(13-11-21)28(24,25)19-9-4-14-26-19/h1-2,4-6,9,14H,3,7-8,10-13H2
InChIKeyHMNVVWRWNJNZDC-UHFFFAOYSA-N
MW435.60 g/mol
LogP3.21
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one

4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 2080513) has the molecular formula C19H21N3O3S3 and a molecular weight of 435.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID2080513
Molecular FormulaC19H21N3O3S3
Molecular Weight435.60 g/mol
Exact Mass435.07
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H21N3O3S3/c23-18(8-3-7-17-20-15-5-1-2-6-16(15)27-17)21-10-12-22(13-11-21)28(24,25)19-9-4-14-26-19/h1-2,4-6,9,14H,3,7-8,10-13H2
InChIKeyHMNVVWRWNJNZDC-UHFFFAOYSA-N
XLogP3.21
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one (CID 2080513) is 4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one is O=C(CCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is HMNVVWRWNJNZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S3/c23-18(8-3-7-17-20-15-5-1-2-6-16(15)27-17)21-10-12-22(13-11-21)28(24,25)19-9-4-14-26-19/h1-2,4-6,9,14H,3,7-8,10-13H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 435.60 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 2080513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).