4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide

C17H24N4O3S2 — CID 32502992

IUPAC4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H24N4O3S2/c1-19(2)26(23,24)21-12-10-20(11-13-21)17(22)9-5-8-16-18-14-6-3-4-7-15(14)25-16/h3-4,6-7H,5,8-13H2,1-2H3
InChIKeyGOKGPCJMQRFAGD-UHFFFAOYSA-N
MW396.54 g/mol
LogP1.57
Rot. Bonds6

About 4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 32502992) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID32502992
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H24N4O3S2/c1-19(2)26(23,24)21-12-10-20(11-13-21)17(22)9-5-8-16-18-14-6-3-4-7-15(14)25-16/h3-4,6-7H,5,8-13H2,1-2H3
InChIKeyGOKGPCJMQRFAGD-UHFFFAOYSA-N
XLogP1.57
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
5-(1,3-benzothiazol-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 29363641
3-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 24667275
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 55621527

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 32502992) is 4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(C(=O)CCCc2nc3ccccc3s2)CC1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is GOKGPCJMQRFAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-19(2)26(23,24)21-12-10-20(11-13-21)17(22)9-5-8-16-18-14-6-3-4-7-15(14)25-16/h3-4,6-7H,5,8-13H2,1-2H3.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 396.54 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 32502992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).