tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

C21H28FN5O4S — CID 154667580

IUPACtert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESC[C@@H]1CN(c2cccc(-c3nc(NC(=O)CNC(=O)OC(C)(C)C)sc3F)n2)C[C@H](C)O1
InChIInChI=1S/C21H28FN5O4S/c1-12-10-27(11-13(2)30-12)15-8-6-7-14(24-15)17-18(22)32-19(26-17)25-16(28)9-23-20(29)31-21(3,4)5/h6-8,12-13H,9-11H2,1-5H3,(H,23,29)(H,25,26,28)/t12-,13+
InChIKeyUYSPLMZGQBZMEV-BETUJISGSA-N
MW465.55 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 154667580) has the molecular formula C21H28FN5O4S and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID154667580
Molecular FormulaC21H28FN5O4S
Molecular Weight465.55 g/mol
Exact Mass465.18
IUPAC Nametert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESC[C@@H]1CN(c2cccc(-c3nc(NC(=O)CNC(=O)OC(C)(C)C)sc3F)n2)C[C@H](C)O1
InChIInChI=1S/C21H28FN5O4S/c1-12-10-27(11-13(2)30-12)15-8-6-7-14(24-15)17-18(22)32-19(26-17)25-16(28)9-23-20(29)31-21(3,4)5/h6-8,12-13H,9-11H2,1-5H3,(H,23,29)(H,25,26,28)/t12-,13+
InChIKeyUYSPLMZGQBZMEV-BETUJISGSA-N
XLogP3.42
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (CID 154667580) is tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is C[C@@H]1CN(c2cccc(-c3nc(NC(=O)CNC(=O)OC(C)(C)C)sc3F)n2)C[C@H](C)O1.
What is the InChIKey of tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is UYSPLMZGQBZMEV-BETUJISGSA-N. The full InChI is InChI=1S/C21H28FN5O4S/c1-12-10-27(11-13(2)30-12)15-8-6-7-14(24-15)17-18(22)32-19(26-17)25-16(28)9-23-20(29)31-21(3,4)5/h6-8,12-13H,9-11H2,1-5H3,(H,23,29)(H,25,26,28)/t12-,13+.
What are the key properties of tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 465.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 154667580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).