6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine

C21H23N7OS2 — CID 134422602

IUPAC6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESCc1[nH]ncc1-c1ccc2nc(Nc3cc(N4CCN(S(C)=O)CC4)ccn3)sc2c1
InChIInChI=1S/C21H23N7OS2/c1-14-17(13-23-26-14)15-3-4-18-19(11-15)30-21(24-18)25-20-12-16(5-6-22-20)27-7-9-28(10-8-27)31(2)29/h3-6,11-13H,7-10H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyORUAQKUPACVBDI-UHFFFAOYSA-N
MW453.60 g/mol
LogP3.55
Rot. Bonds5

About 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine

6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine (PubChem CID 134422602) has the molecular formula C21H23N7OS2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
PubChem CID134422602
Molecular FormulaC21H23N7OS2
Molecular Weight453.60 g/mol
Exact Mass453.14
IUPAC Name6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESCc1[nH]ncc1-c1ccc2nc(Nc3cc(N4CCN(S(C)=O)CC4)ccn3)sc2c1
InChIInChI=1S/C21H23N7OS2/c1-14-17(13-23-26-14)15-3-4-18-19(11-15)30-21(24-18)25-20-12-16(5-6-22-20)27-7-9-28(10-8-27)31(2)29/h3-6,11-13H,7-10H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyORUAQKUPACVBDI-UHFFFAOYSA-N
XLogP3.55
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 134422757
N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 134422625
N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 154975971
N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 90121659
N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 134422751
2-methoxy-1-[3-methyl-4-[2-[[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone
CID 90121815
6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 135295283
N-(4-piperazin-1-yl-2-pyridinyl)-5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 87945651
N-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-2-pyridinyl]-5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 87945605
N-[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]-5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 87945561
N-[4-(4-methylsulfonylazepan-1-yl)-2-pyridinyl]-5-pyridazin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 135295325
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 87945563

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine (CID 134422602) is 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine is Cc1[nH]ncc1-c1ccc2nc(Nc3cc(N4CCN(S(C)=O)CC4)ccn3)sc2c1.
What is the InChIKey of 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
The InChIKey is ORUAQKUPACVBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS2/c1-14-17(13-23-26-14)15-3-4-18-19(11-15)30-21(24-18)25-20-12-16(5-6-22-20)27-7-9-28(10-8-27)31(2)29/h3-6,11-13H,7-10H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine has a molecular weight of 453.60 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 134422602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).