4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide

C23H27FN6O3S2 — CID 54596887

IUPAC4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C23H27FN6O3S2/c1-28(2)35(31,32)30-11-5-16(6-12-30)17-3-4-20-21(13-17)34-23(27-20)33-19-7-9-29(10-8-19)22-25-14-18(24)15-26-22/h3-5,13-15,19H,6-12H2,1-2H3
InChIKeyYOIKQSGXVSGQRY-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.17
Rot. Bonds6

About 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide

4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide (PubChem CID 54596887) has the molecular formula C23H27FN6O3S2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide
PubChem CID54596887
Molecular FormulaC23H27FN6O3S2
Molecular Weight518.64 g/mol
Exact Mass518.16
IUPAC Name4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C23H27FN6O3S2/c1-28(2)35(31,32)30-11-5-16(6-12-30)17-3-4-20-21(13-17)34-23(27-20)33-19-7-9-29(10-8-19)22-25-14-18(24)15-26-22/h3-5,13-15,19H,6-12H2,1-2H3
InChIKeyYOIKQSGXVSGQRY-UHFFFAOYSA-N
XLogP3.17
TPSA91.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide?
The IUPAC name of 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide (CID 54596887) is 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide.
What is the SMILES notation for 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide?
The canonical SMILES for 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide is CN(C)S(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1.
What is the InChIKey of 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide?
The InChIKey is YOIKQSGXVSGQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3S2/c1-28(2)35(31,32)30-11-5-16(6-12-30)17-3-4-20-21(13-17)34-23(27-20)33-19-7-9-29(10-8-19)22-25-14-18(24)15-26-22/h3-5,13-15,19H,6-12H2,1-2H3.
What are the key properties of 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide?
4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide has a molecular weight of 518.64 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide is sourced from PubChem (CID 54596887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).