tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

C21H26N4O4S — CID 154669198

IUPACtert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1
InChIInChI=1S/C21H26N4O4S/c1-20(2,3)29-19(27)22-10-17(26)25-18-24-15(12-30-18)14-5-4-6-16(23-14)21-7-8-28-11-13(21)9-21/h4-6,12-13H,7-11H2,1-3H3,(H,22,27)(H,24,25,26)
InChIKeyYHVFSWYGKWAKHV-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.35
Rot. Bonds5

About tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 154669198) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID154669198
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Nametert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1
InChIInChI=1S/C21H26N4O4S/c1-20(2,3)29-19(27)22-10-17(26)25-18-24-15(12-30-18)14-5-4-6-16(23-14)21-7-8-28-11-13(21)9-21/h4-6,12-13H,7-11H2,1-3H3,(H,22,27)(H,24,25,26)
InChIKeyYHVFSWYGKWAKHV-UHFFFAOYSA-N
XLogP3.35
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (CID 154669198) is tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1.
What is the InChIKey of tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is YHVFSWYGKWAKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-20(2,3)29-19(27)22-10-17(26)25-18-24-15(12-30-18)14-5-4-6-16(23-14)21-7-8-28-11-13(21)9-21/h4-6,12-13H,7-11H2,1-3H3,(H,22,27)(H,24,25,26).
What are the key properties of tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 430.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 154669198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).