4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol

C22H24N6O2S — CID 53380349

IUPAC4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOCc1cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)nc(NC2CCC(O)CC2)c1
InChIInChI=1S/C22H24N6O2S/c29-12-13-7-20(25-16-2-4-17(30)5-3-16)27-21(8-13)28-22-26-18-6-1-14(9-19(18)31-22)15-10-23-24-11-15/h1,6-11,16-17,29-30H,2-5,12H2,(H,23,24)(H2,25,26,27,28)
InChIKeyBKSVJAHGWBJEAZ-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.03
Rot. Bonds6

About 4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol

4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 53380349) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID53380349
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOCc1cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)nc(NC2CCC(O)CC2)c1
InChIInChI=1S/C22H24N6O2S/c29-12-13-7-20(25-16-2-4-17(30)5-3-16)27-21(8-13)28-22-26-18-6-1-14(9-19(18)31-22)15-10-23-24-11-15/h1,6-11,16-17,29-30H,2-5,12H2,(H,23,24)(H2,25,26,27,28)
InChIKeyBKSVJAHGWBJEAZ-UHFFFAOYSA-N
XLogP4.03
TPSA118.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol (CID 53380349) is 4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol is OCc1cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)nc(NC2CCC(O)CC2)c1.
What is the InChIKey of 4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is BKSVJAHGWBJEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c29-12-13-7-20(25-16-2-4-17(30)5-3-16)27-21(8-13)28-22-26-18-6-1-14(9-19(18)31-22)15-10-23-24-11-15/h1,6-11,16-17,29-30H,2-5,12H2,(H,23,24)(H2,25,26,27,28).
What are the key properties of 4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 436.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 53380349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).