[1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol

C37H40FN7O4S2 — CID 146172104

IUPAC[1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol
SMILESOCC1CCN(c2ccc(-c3nc4ccc(OCCF)cc4s3)cn2)CC1.OCC1CCN(c2ncc(-c3nc4ccc(O)cc4s3)cn2)CC1
InChIInChI=1S/C20H22FN3O2S.C17H18N4O2S/c21-7-10-26-16-2-3-17-18(11-16)27-20(23-17)15-1-4-19(22-12-15)24-8-5-14(13-25)6-9-24;22-10-11-3-5-21(6-4-11)17-18-8-12(9-19-17)16-20-14-2-1-13(23)7-15(14)24-16/h1-4,11-12,14,25H,5-10,13H2;1-2,7-9,11,22-23H,3-6,10H2
InChIKeyYVEJOPIZSGIVKP-UHFFFAOYSA-N
MW729.90 g/mol
LogP6.58
Rot. Bonds9

About [1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol

[1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol (PubChem CID 146172104) has the molecular formula C37H40FN7O4S2 and a molecular weight of 729.90 g/mol. Its IUPAC name is [1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name[1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol
PubChem CID146172104
Molecular FormulaC37H40FN7O4S2
Molecular Weight729.90 g/mol
Exact Mass729.26
IUPAC Name[1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol
SMILESOCC1CCN(c2ccc(-c3nc4ccc(OCCF)cc4s3)cn2)CC1.OCC1CCN(c2ncc(-c3nc4ccc(O)cc4s3)cn2)CC1
InChIInChI=1S/C20H22FN3O2S.C17H18N4O2S/c21-7-10-26-16-2-3-17-18(11-16)27-20(23-17)15-1-4-19(22-12-15)24-8-5-14(13-25)6-9-24;22-10-11-3-5-21(6-4-11)17-18-8-12(9-19-17)16-20-14-2-1-13(23)7-15(14)24-16/h1-4,11-12,14,25H,5-10,13H2;1-2,7-9,11,22-23H,3-6,10H2
InChIKeyYVEJOPIZSGIVKP-UHFFFAOYSA-N
XLogP6.58
TPSA140.85 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.90
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

[1-[5-[5-(2-fluoroethoxy)-1H-indol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol
CID 146172093
2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole
CID 146171943
tert-butyl 5-(2-fluoroethoxy)-2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]indole-1-carboxylate
CID 146172265
4-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123937349
[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate
CID 67276495
1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one
CID 143516856
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
N-(2-hydroxyethyl)-2-[2-(4-propylpiperidin-1-yl)pyrimidin-5-yl]-1,3-benzothiazole-6-carboxamide
CID 153352061
1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol
CID 167985106
cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 161435359
2-[1-[5-(1-benzothiophen-2-yl)-2-pyridinyl]piperidin-4-yl]ethanol
CID 146172074
2-fluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]acetamide
CID 174577285

Frequently Asked Questions

What is the IUPAC name of [1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol?
The IUPAC name of [1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol (CID 146172104) is [1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for [1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol?
The canonical SMILES for [1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol is OCC1CCN(c2ccc(-c3nc4ccc(OCCF)cc4s3)cn2)CC1.OCC1CCN(c2ncc(-c3nc4ccc(O)cc4s3)cn2)CC1.
What is the InChIKey of [1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol?
The InChIKey is YVEJOPIZSGIVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S.C17H18N4O2S/c21-7-10-26-16-2-3-17-18(11-16)27-20(23-17)15-1-4-19(22-12-15)24-8-5-14(13-25)6-9-24;22-10-11-3-5-21(6-4-11)17-18-8-12(9-19-17)16-20-14-2-1-13(23)7-15(14)24-16/h1-4,11-12,14,25H,5-10,13H2;1-2,7-9,11,22-23H,3-6,10H2.
What are the key properties of [1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol?
[1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol has a molecular weight of 729.90 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 146172104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).