4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C42H45N9O5S2 — CID 158803228

IUPAC4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.Cn1cc(-c2cc(Oc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)cn1
InChIInChI=1S/C22H23N5O2S.C20H22N4O3S/c1-27-13-14(12-24-27)19-10-16(8-9-23-19)29-15-6-7-18-21(11-15)30-22(26-18)25-17-4-2-3-5-20(17)28;1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-13,17,20,28H,2-5H2,1H3,(H,25,26);6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t17-,20-;14-,17-/m11/s1
InChIKeyITTFLAAFROZCOH-MSOZLVFLSA-N
MW820.01 g/mol
LogP8.16
Rot. Bonds10

About 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 158803228) has the molecular formula C42H45N9O5S2 and a molecular weight of 820.01 g/mol. Its IUPAC name is 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID158803228
Molecular FormulaC42H45N9O5S2
Molecular Weight820.01 g/mol
Exact Mass819.30
IUPAC Name4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.Cn1cc(-c2cc(Oc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)cn1
InChIInChI=1S/C22H23N5O2S.C20H22N4O3S/c1-27-13-14(12-24-27)19-10-16(8-9-23-19)29-15-6-7-18-21(11-15)30-22(26-18)25-17-4-2-3-5-20(17)28;1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-13,17,20,28H,2-5H2,1H3,(H,25,26);6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t17-,20-;14-,17-/m11/s1
InChIKeyITTFLAAFROZCOH-MSOZLVFLSA-N
XLogP8.16
TPSA181.46 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 58.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

Sotuletinib
CID 46184986
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 46701726
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-pyrazol-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 46836168
2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-(4-(4-(3-(dimethylamino)propylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy)propyl)thiazole-4-carboxylic acid
CID 46836305
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 57725443
4-(2-((1S,2S)-2-hydroxycyclohexylamino)benzo[d]thiazol-6-yloxy)-N-methylpicolinamide
CID 57725464
4-[[2-[[(1R,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421352
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-(111C)methylpyridine-2-carboxamide
CID 177649324
Sotuletinib hydrochloride
CID 141759984
(1R,2R)-2-[[6-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyridin-4-yl]oxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 57725388
trans-(1R,2R)-2-[[6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 57725411
trans-(1R,2R)-2-[[6-[[2-[1-[2-(4-fluoropiperidin-1-yl)ethyl]pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 57725637

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 158803228) is 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.Cn1cc(-c2cc(Oc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)cn1.
What is the InChIKey of 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is ITTFLAAFROZCOH-MSOZLVFLSA-N. The full InChI is InChI=1S/C22H23N5O2S.C20H22N4O3S/c1-27-13-14(12-24-27)19-10-16(8-9-23-19)29-15-6-7-18-21(11-15)30-22(26-18)25-17-4-2-3-5-20(17)28;1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-13,17,20,28H,2-5H2,1H3,(H,25,26);6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t17-,20-;14-,17-/m11/s1.
What are the key properties of 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 820.01 g/mol, XLogP of 8.16, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;trans-(1R,2R)-2-[[6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 158803228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).