tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane

C29H37BrN6O4S2 — CID 158950434

About tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane

tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane (PubChem CID 158950434) has the molecular formula C29H37BrN6O4S2 and a molecular weight of 677.69 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane.

Molecular Properties

• Compound Name: tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane
• PubChem CID: 158950434
• Molecular Formula: C29H37BrN6O4S2
• Molecular Weight: 677.69 g/mol
• Exact Mass: 676.15
• IUPAC Name: tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane
• SMILES: C.CN(C(=O)OC(C)(C)C)c1cnc(-c2cccnc2)s1.CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1Br
• InChI: InChI=1S/C14H16BrN3O2S.C14H17N3O2S.CH4/c1-14(2,3)20-13(19)18(4)12-10(15)17-11(21-12)9-6-5-7-16-8-9;1-14(2,3)19-13(18)17(4)11-9-16-12(20-11)10-6-5-7-15-8-10;/h5-8H,1-4H3;5-9H,1-4H3;1H4
• InChIKey: JLIXIDPLLXWNQJ-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 110.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.69
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane?

The IUPAC name of tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane (CID 158950434) is tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane.

What is the SMILES notation for tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane?

The canonical SMILES for tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane is C.CN(C(=O)OC(C)(C)C)c1cnc(-c2cccnc2)s1.CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1Br.

What is the InChIKey of tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane?

The InChIKey is JLIXIDPLLXWNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S.C14H17N3O2S.CH4/c1-14(2,3)20-13(19)18(4)12-10(15)17-11(21-12)9-6-5-7-16-8-9;1-14(2,3)19-13(18)17(4)11-9-16-12(20-11)10-6-5-7-15-8-10;/h5-8H,1-4H3;5-9H,1-4H3;1H4.

What are the key properties of tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane?

tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane has a molecular weight of 677.69 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane is sourced from PubChem (CID 158950434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).