2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide

C18H26N4O3S2 — CID 122175716

IUPAC2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCN(C)CC3)C(C)C)cc2s1
InChIInChI=1S/C18H26N4O3S2/c1-12(2)17(18(23)22-9-7-21(4)8-10-22)20-27(24,25)14-5-6-15-16(11-14)26-13(3)19-15/h5-6,11-12,17,20H,7-10H2,1-4H3
InChIKeySBEVCHRBAUGDOG-UHFFFAOYSA-N
MW410.57 g/mol
LogP1.68
Rot. Bonds5

About 2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide

2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 122175716) has the molecular formula C18H26N4O3S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID122175716
Molecular FormulaC18H26N4O3S2
Molecular Weight410.57 g/mol
Exact Mass410.14
IUPAC Name2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCN(C)CC3)C(C)C)cc2s1
InChIInChI=1S/C18H26N4O3S2/c1-12(2)17(18(23)22-9-7-21(4)8-10-22)20-27(24,25)14-5-6-15-16(11-14)26-13(3)19-15/h5-6,11-12,17,20H,7-10H2,1-4H3
InChIKeySBEVCHRBAUGDOG-UHFFFAOYSA-N
XLogP1.68
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(1-phenylethyl)butanamide
CID 20868797
(2S)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]butanamide
CID 92666446
N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868796
N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 92665570
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 92666438
N-(2-methoxy-5-methylphenyl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868815
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868809
N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868804
(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10269917
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
CID 110349136
2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 3239139

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide (CID 122175716) is 2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCN(C)CC3)C(C)C)cc2s1.
What is the InChIKey of 2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is SBEVCHRBAUGDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S2/c1-12(2)17(18(23)22-9-7-21(4)8-10-22)20-27(24,25)14-5-6-15-16(11-14)26-13(3)19-15/h5-6,11-12,17,20H,7-10H2,1-4H3.
What are the key properties of 2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide?
2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 410.57 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 122175716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).