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

C90H123BrClF2IN18O12S6 — CID 157289787

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

tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane (PubChem CID 157289787) has the molecular formula C90H123BrClF2IN18O12S6 and a molecular weight of 2122.75 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-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane.

Molecular Properties

• Compound Name: tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane
• PubChem CID: 157289787
• Molecular Formula: C90H123BrClF2IN18O12S6
• Molecular Weight: 2122.75 g/mol
• Exact Mass: 2119.58
• IUPAC Name: tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane
• SMILES: C.C.C.C.C.C.CC(C)(C)OC(=O)Nc1cnc(-c2cccnc2)s1.CN(C(=O)OC(C)(C)C)c1cnc(-c2cccnc2)s1.CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1Br.CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1Cl.CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1F.CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1I.[2H]CF
• InChI: InChI=1S/C14H16BrN3O2S.C14H16ClN3O2S.C14H16FN3O2S.C14H16IN3O2S.C14H17N3O2S.C13H15N3O2S.CH3F.6CH4/c4*1-14(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;1-13(2,3)18-12(17)16-10-8-15-11(19-10)9-5-4-6-14-7-9;1-2;;;;;;/h4*5-8H,1-4H3;5-9H,1-4H3;4-8H,1-3H3,(H,16,17);1H3;6*1H4/i;;;;;;1D
• InChIKey: BAQYROXDAUKAHO-KJPPYSQNSA-N
• XLogP: 28.00
• TPSA: 340.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2122.75
LogP ≤ 5	28.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane?

The IUPAC name of tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane (CID 157289787) is tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;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-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane?

The canonical SMILES for tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane is C.C.C.C.C.C.CC(C)(C)OC(=O)Nc1cnc(-c2cccnc2)s1.CN(C(=O)OC(C)(C)C)c1cnc(-c2cccnc2)s1.CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1Br.CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1Cl.CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1F.CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1I.[2H]CF.

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

The InChIKey is BAQYROXDAUKAHO-KJPPYSQNSA-N. The full InChI is InChI=1S/C14H16BrN3O2S.C14H16ClN3O2S.C14H16FN3O2S.C14H16IN3O2S.C14H17N3O2S.C13H15N3O2S.CH3F.6CH4/c4*1-14(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;1-13(2,3)18-12(17)16-10-8-15-11(19-10)9-5-4-6-14-7-9;1-2;;;;;;/h4*5-8H,1-4H3;5-9H,1-4H3;4-8H,1-3H3,(H,16,17);1H3;6*1H4/i;;;;;;1D;;;;;;.

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-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane?

tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane has a molecular weight of 2122.75 g/mol, XLogP of 28.00, 12 rotatable bonds, 1 hydrogen bond donors, and 30 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-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-fluoro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-(4-iodo-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;tert-butyl N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;deuterio(fluoro)methane;methane is sourced from PubChem (CID 157289787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).