tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H28N4O5S — CID 169228384

IUPACtert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ncc(-c2sc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2C)cc1N
InChIInChI=1S/C20H28N4O5S/c1-11-14(12-9-13(21)15(27-8)22-10-12)30-16(23-11)24(17(25)28-19(2,3)4)18(26)29-20(5,6)7/h9-10H,21H2,1-8H3
InChIKeyHHKDIIKWCBJBHR-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 169228384) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID169228384
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Nametert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ncc(-c2sc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2C)cc1N
InChIInChI=1S/C20H28N4O5S/c1-11-14(12-9-13(21)15(27-8)22-10-12)30-16(23-11)24(17(25)28-19(2,3)4)18(26)29-20(5,6)7/h9-10H,21H2,1-8H3
InChIKeyHHKDIIKWCBJBHR-UHFFFAOYSA-N
XLogP4.78
TPSA116.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 169228384) is tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ncc(-c2sc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2C)cc1N.
What is the InChIKey of tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HHKDIIKWCBJBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-11-14(12-9-13(21)15(27-8)22-10-12)30-16(23-11)24(17(25)28-19(2,3)4)18(26)29-20(5,6)7/h9-10H,21H2,1-8H3.
What are the key properties of tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 436.53 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(5-amino-6-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 169228384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).