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

C27H29FN4O3S — CID 146253308

IUPACtert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cc2)cn1
InChIInChI=1S/C27H29FN4O3S/c1-27(2,3)35-26(34)32(4)24-12-9-19(15-30-24)17-5-7-18(8-6-17)25-31-22-11-10-20(13-23(22)36-25)29-16-21(33)14-28/h5-13,15,21,29,33H,14,16H2,1-4H3
InChIKeyUAZARJIQQADVLG-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.14
Rot. Bonds7

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

tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate (PubChem CID 146253308) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate
PubChem CID146253308
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Nametert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cc2)cn1
InChIInChI=1S/C27H29FN4O3S/c1-27(2,3)35-26(34)32(4)24-12-9-19(15-30-24)17-5-7-18(8-6-17)25-31-22-11-10-20(13-23(22)36-25)29-16-21(33)14-28/h5-13,15,21,29,33H,14,16H2,1-4H3
InChIKeyUAZARJIQQADVLG-UHFFFAOYSA-N
XLogP6.14
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate (CID 146253308) is tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cc2)cn1.
What is the InChIKey of tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate?
The InChIKey is UAZARJIQQADVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-27(2,3)35-26(34)32(4)24-12-9-19(15-30-24)17-5-7-18(8-6-17)25-31-22-11-10-20(13-23(22)36-25)29-16-21(33)14-28/h5-13,15,21,29,33H,14,16H2,1-4H3.
What are the key properties of tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate?
tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate has a molecular weight of 508.62 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 146253308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).