tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate

C27H29FN4O3S — CID 159162433

IUPACtert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4ccc(CCC(O)CF)cc4s3)cn2)cn1
InChIInChI=1S/C27H29FN4O3S/c1-27(2,3)35-26(34)32(4)24-12-8-18(15-30-24)21-11-7-19(16-29-21)25-31-22-10-6-17(13-23(22)36-25)5-9-20(33)14-28/h6-8,10-13,15-16,20,33H,5,9,14H2,1-4H3
InChIKeyKKQUGPQYQYSUCI-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.05
Rot. Bonds7

About tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate

tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate (PubChem CID 159162433) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate
PubChem CID159162433
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Nametert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4ccc(CCC(O)CF)cc4s3)cn2)cn1
InChIInChI=1S/C27H29FN4O3S/c1-27(2,3)35-26(34)32(4)24-12-8-18(15-30-24)21-11-7-19(16-29-21)25-31-22-10-6-17(13-23(22)36-25)5-9-20(33)14-28/h6-8,10-13,15-16,20,33H,5,9,14H2,1-4H3
InChIKeyKKQUGPQYQYSUCI-UHFFFAOYSA-N
XLogP6.05
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate (CID 159162433) is tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4ccc(CCC(O)CF)cc4s3)cn2)cn1.
What is the InChIKey of tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate?
The InChIKey is KKQUGPQYQYSUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-27(2,3)35-26(34)32(4)24-12-8-18(15-30-24)21-11-7-19(16-29-21)25-31-22-10-6-17(13-23(22)36-25)5-9-20(33)14-28/h6-8,10-13,15-16,20,33H,5,9,14H2,1-4H3.
What are the key properties of tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate?
tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate has a molecular weight of 508.62 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-[6-(4-fluoro-3-hydroxybutyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 159162433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).