N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide

C24H36N4O3S2 — CID 92665570

IUPACN-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCN(C4CCCCC4)CC3)cc2s1
InChIInChI=1S/C24H36N4O3S2/c1-17(2)15-22(24(29)28-13-11-27(12-14-28)19-7-5-4-6-8-19)26-33(30,31)20-9-10-21-23(16-20)32-18(3)25-21/h9-10,16-17,19,22,26H,4-8,11-15H2,1-3H3/t22-/m0/s1
InChIKeyUFEYOEFWYZMWIY-QFIPXVFZSA-N
MW492.71 g/mol
LogP3.77
Rot. Bonds7

About N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide

N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 92665570) has the molecular formula C24H36N4O3S2 and a molecular weight of 492.71 g/mol. Its IUPAC name is N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
PubChem CID92665570
Molecular FormulaC24H36N4O3S2
Molecular Weight492.71 g/mol
Exact Mass492.22
IUPAC NameN-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCN(C4CCCCC4)CC3)cc2s1
InChIInChI=1S/C24H36N4O3S2/c1-17(2)15-22(24(29)28-13-11-27(12-14-28)19-7-5-4-6-8-19)26-33(30,31)20-9-10-21-23(16-20)32-18(3)25-21/h9-10,16-17,19,22,26H,4-8,11-15H2,1-3H3/t22-/m0/s1
InChIKeyUFEYOEFWYZMWIY-QFIPXVFZSA-N
XLogP3.77
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 122175716
4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(4-methylphenyl)methyl]pentanamide
CID 20864825
4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]pentanamide
CID 20864840
N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868796
N-(2,4-difluorophenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
CID 20864821
N-(3-chloro-2-methylphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
CID 122175631
N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
CID 20864818
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 3239139
4-tert-butyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 110351459
4-methoxy-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
CID 110285725
1-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-oxo-3H-indole-5-sulfonamide
CID 110351456

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide (CID 92665570) is N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCN(C4CCCCC4)CC3)cc2s1.
What is the InChIKey of N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is UFEYOEFWYZMWIY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H36N4O3S2/c1-17(2)15-22(24(29)28-13-11-27(12-14-28)19-7-5-4-6-8-19)26-33(30,31)20-9-10-21-23(16-20)32-18(3)25-21/h9-10,16-17,19,22,26H,4-8,11-15H2,1-3H3/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 492.71 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 92665570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).