N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide

C13H14N4O4S2 — CID 39342305

IUPACN-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nc2ccc(C(=O)N3CCNC(=O)C3)cc2s1
InChIInChI=1S/C13H14N4O4S2/c1-23(20,21)16-13-15-9-3-2-8(6-10(9)22-13)12(19)17-5-4-14-11(18)7-17/h2-3,6H,4-5,7H2,1H3,(H,14,18)(H,15,16)
InChIKeyWINWJEBIAHHULR-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.24
Rot. Bonds3

About N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide

N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide (PubChem CID 39342305) has the molecular formula C13H14N4O4S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide
PubChem CID39342305
Molecular FormulaC13H14N4O4S2
Molecular Weight354.41 g/mol
Exact Mass354.05
IUPAC NameN-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nc2ccc(C(=O)N3CCNC(=O)C3)cc2s1
InChIInChI=1S/C13H14N4O4S2/c1-23(20,21)16-13-15-9-3-2-8(6-10(9)22-13)12(19)17-5-4-14-11(18)7-17/h2-3,6H,4-5,7H2,1H3,(H,14,18)(H,15,16)
InChIKeyWINWJEBIAHHULR-UHFFFAOYSA-N
XLogP0.24
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-amino-1,3-benzothiazole-6-carbonyl)piperazin-2-one
CID 60636409
N-[4-(3-oxopiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 35795642
4-(4-methylsulfonylbenzoyl)piperazin-2-one
CID 31095751
2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide
CID 108783361
4-(4-sulfanylbenzoyl)piperazin-2-one
CID 107021530
2-(cyclopropylsulfonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348399
4-(4-hydrazinylbenzoyl)piperazin-2-one
CID 62241624
4-(3-bromo-4-fluorobenzoyl)piperazin-2-one
CID 103706381
2-(ethylsulfamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 114806422
4-(4-aminobenzoyl)piperazin-2-one;hydrochloride
CID 119681651
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methanesulfonamido)-1,3-benzothiazole-6-carboxamide
CID 39036878
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide?
The IUPAC name of N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide (CID 39342305) is N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nc2ccc(C(=O)N3CCNC(=O)C3)cc2s1.
What is the InChIKey of N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide?
The InChIKey is WINWJEBIAHHULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S2/c1-23(20,21)16-13-15-9-3-2-8(6-10(9)22-13)12(19)17-5-4-14-11(18)7-17/h2-3,6H,4-5,7H2,1H3,(H,14,18)(H,15,16).
What are the key properties of N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide?
N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide has a molecular weight of 354.41 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-oxopiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methanesulfonamide is sourced from PubChem (CID 39342305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).