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

C29H40FN6O3S2+ — CID 71275471

IUPAC5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C29H40FN6O3S2/c1-36(2,3)17-5-4-6-18-41(37,38)35-15-9-22(10-16-35)23-7-8-26-27(19-23)40-29(33-26)39-25-11-13-34(14-12-25)28-31-20-24(30)21-32-28/h7-9,19-21,25H,4-6,10-18H2,1-3H3/q+1
InChIKeyLQOMESNCLRZHKD-UHFFFAOYSA-N
MW603.81 g/mol
LogP4.57
Rot. Bonds11

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

5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium (PubChem CID 71275471) has the molecular formula C29H40FN6O3S2+ and a molecular weight of 603.81 g/mol. Its IUPAC name is 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium.

Molecular Properties

Compound Name5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium
PubChem CID71275471
Molecular FormulaC29H40FN6O3S2+
Molecular Weight603.81 g/mol
Exact Mass603.26
IUPAC Name5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1
InChIInChI=1S/C29H40FN6O3S2/c1-36(2,3)17-5-4-6-18-41(37,38)35-15-9-22(10-16-35)23-7-8-26-27(19-23)40-29(33-26)39-25-11-13-34(14-12-25)28-31-20-24(30)21-32-28/h7-9,19-21,25H,4-6,10-18H2,1-3H3/q+1
InChIKeyLQOMESNCLRZHKD-UHFFFAOYSA-N
XLogP4.57
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium?
The IUPAC name of 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium (CID 71275471) is 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium.
What is the SMILES notation for 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium?
The canonical SMILES for 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium is C[N+](C)(C)CCCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ncc(F)cn5)CC4)sc3c2)CC1.
What is the InChIKey of 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium?
The InChIKey is LQOMESNCLRZHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN6O3S2/c1-36(2,3)17-5-4-6-18-41(37,38)35-15-9-22(10-16-35)23-7-8-26-27(19-23)40-29(33-26)39-25-11-13-34(14-12-25)28-31-20-24(30)21-32-28/h7-9,19-21,25H,4-6,10-18H2,1-3H3/q+1.
What are the key properties of 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium?
5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium has a molecular weight of 603.81 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentyl-trimethylazanium is sourced from PubChem (CID 71275471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).