N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine

C20H22N4O3S2 — CID 87945797

IUPACN-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine
SMILESCOc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3c2cnn3CC(C)C)s1
InChIInChI=1S/C20H22N4O3S2/c1-12(2)11-24-16-6-8-18-19(14(16)10-21-24)23-20(28-18)22-15-9-13(29(4,25)26)5-7-17(15)27-3/h5-10,12H,11H2,1-4H3,(H,22,23)
InChIKeyKRQFPUUCONLREV-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.46
Rot. Bonds6

About N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine

N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine (PubChem CID 87945797) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine
PubChem CID87945797
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine
SMILESCOc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3c2cnn3CC(C)C)s1
InChIInChI=1S/C20H22N4O3S2/c1-12(2)11-24-16-6-8-18-19(14(16)10-21-24)23-20(28-18)22-15-9-13(29(4,25)26)5-7-17(15)27-3/h5-10,12H,11H2,1-4H3,(H,22,23)
InChIKeyKRQFPUUCONLREV-UHFFFAOYSA-N
XLogP4.46
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea
CID 86665446
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
CID 87944171
4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride
CID 87944484
N-(5-chloro-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
CID 87944343
4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile
CID 87944232
4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide
CID 87945752
(2S)-1-(6-methylsulfonylindazol-1-yl)propan-2-amine
CID 10220646
N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87944407
1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one
CID 158447948
4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine
CID 123457727
(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
6-methyl-N-(4-propan-2-yloxy-3-pyridinyl)imidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87944456

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine?
The IUPAC name of N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine (CID 87945797) is N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine.
What is the SMILES notation for N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine?
The canonical SMILES for N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine is COc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3c2cnn3CC(C)C)s1.
What is the InChIKey of N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine?
The InChIKey is KRQFPUUCONLREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-12(2)11-24-16-6-8-18-19(14(16)10-21-24)23-20(28-18)22-15-9-13(29(4,25)26)5-7-17(15)27-3/h5-10,12H,11H2,1-4H3,(H,22,23).
What are the key properties of N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine?
N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine has a molecular weight of 430.56 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylsulfonylphenyl)-6-(2-methylpropyl)pyrazolo[4,5-e][1,3]benzothiazol-2-amine is sourced from PubChem (CID 87945797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).