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

C26H28FN5O3S — CID 146253232

IUPACtert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cn2)cn1
InChIInChI=1S/C26H28FN5O3S/c1-26(2,3)35-25(34)32(4)23-10-6-16(13-30-23)20-8-5-17(14-29-20)24-31-21-9-7-18(11-22(21)36-24)28-15-19(33)12-27/h5-11,13-14,19,28,33H,12,15H2,1-4H3
InChIKeyRKXKSVRCMXFGIO-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.53
Rot. Bonds7

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

tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate (PubChem CID 146253232) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate
PubChem CID146253232
Molecular FormulaC26H28FN5O3S
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC Nametert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cn2)cn1
InChIInChI=1S/C26H28FN5O3S/c1-26(2,3)35-25(34)32(4)23-10-6-16(13-30-23)20-8-5-17(14-29-20)24-31-21-9-7-18(11-22(21)36-24)28-15-19(33)12-27/h5-11,13-14,19,28,33H,12,15H2,1-4H3
InChIKeyRKXKSVRCMXFGIO-UHFFFAOYSA-N
XLogP5.53
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate (CID 146253232) is tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cn2)cn1.
What is the InChIKey of tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate?
The InChIKey is RKXKSVRCMXFGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-26(2,3)35-25(34)32(4)23-10-6-16(13-30-23)20-8-5-17(14-29-20)24-31-21-9-7-18(11-22(21)36-24)28-15-19(33)12-27/h5-11,13-14,19,28,33H,12,15H2,1-4H3.
What are the key properties of tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate?
tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate has a molecular weight of 509.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 146253232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).