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

C22H24N6OS — CID 90121659

IUPACN-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
SMILESCO[C@@H]1CCN(Cc2ccnc(Nc3nc4ccc(-c5cn[nH]c5C)cc4s3)c2)C1
InChIInChI=1S/C22H24N6OS/c1-14-18(11-24-27-14)16-3-4-19-20(10-16)30-22(25-19)26-21-9-15(5-7-23-21)12-28-8-6-17(13-28)29-2/h3-5,7,9-11,17H,6,8,12-13H2,1-2H3,(H,24,27)(H,23,25,26)/t17-/m1/s1
InChIKeyYLPCZXYARUYJPV-QGZVFWFLSA-N
MW420.54 g/mol
LogP4.35
Rot. Bonds6

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

N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 90121659) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
PubChem CID90121659
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC NameN-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
SMILESCO[C@@H]1CCN(Cc2ccnc(Nc3nc4ccc(-c5cn[nH]c5C)cc4s3)c2)C1
InChIInChI=1S/C22H24N6OS/c1-14-18(11-24-27-14)16-3-4-19-20(10-16)30-22(25-19)26-21-9-15(5-7-23-21)12-28-8-6-17(13-28)29-2/h3-5,7,9-11,17H,6,8,12-13H2,1-2H3,(H,24,27)(H,23,25,26)/t17-/m1/s1
InChIKeyYLPCZXYARUYJPV-QGZVFWFLSA-N
XLogP4.35
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 154975971
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
6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 134422602
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-[(2-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine
CID 90121685
6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 90121792
1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol
CID 87812835
4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride
CID 68811812
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 87945563
4-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 103533479
N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 108775604
5-N-methyl-5-N-(4-methylphenyl)-2-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine
CID 90861769

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine (CID 90121659) is N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine is CO[C@@H]1CCN(Cc2ccnc(Nc3nc4ccc(-c5cn[nH]c5C)cc4s3)c2)C1.
What is the InChIKey of N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
The InChIKey is YLPCZXYARUYJPV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-14-18(11-24-27-14)16-3-4-19-20(10-16)30-22(25-19)26-21-9-15(5-7-23-21)12-28-8-6-17(13-28)29-2/h3-5,7,9-11,17H,6,8,12-13H2,1-2H3,(H,24,27)(H,23,25,26)/t17-/m1/s1.
What are the key properties of N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 420.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 90121659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).