4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol

C26H32FN5O4S2 — CID 71275438

IUPAC4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C26H32FN5O4S2/c1-26(2,33)9-14-38(34,35)32-12-5-18(6-13-32)19-3-4-22-23(15-19)37-25(30-22)36-21-7-10-31(11-8-21)24-28-16-20(27)17-29-24/h3-5,15-17,21,33H,6-14H2,1-2H3
InChIKeyVVBFJDSCACTPNM-UHFFFAOYSA-N
MW561.71 g/mol
LogP3.85
Rot. Bonds8

About 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol

4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol (PubChem CID 71275438) has the molecular formula C26H32FN5O4S2 and a molecular weight of 561.71 g/mol. Its IUPAC name is 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol
PubChem CID71275438
Molecular FormulaC26H32FN5O4S2
Molecular Weight561.71 g/mol
Exact Mass561.19
IUPAC Name4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C26H32FN5O4S2/c1-26(2,33)9-14-38(34,35)32-12-5-18(6-13-32)19-3-4-22-23(15-19)37-25(30-22)36-21-7-10-31(11-8-21)24-28-16-20(27)17-29-24/h3-5,15-17,21,33H,6-14H2,1-2H3
InChIKeyVVBFJDSCACTPNM-UHFFFAOYSA-N
XLogP3.85
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol (CID 71275438) is 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol is CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1.
What is the InChIKey of 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?
The InChIKey is VVBFJDSCACTPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4S2/c1-26(2,33)9-14-38(34,35)32-12-5-18(6-13-32)19-3-4-22-23(15-19)37-25(30-22)36-21-7-10-31(11-8-21)24-28-16-20(27)17-29-24/h3-5,15-17,21,33H,6-14H2,1-2H3.
What are the key properties of 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?
4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol has a molecular weight of 561.71 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol is sourced from PubChem (CID 71275438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).