butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate

C15H15BrF3N3O2S — CID 153387781

IUPACbutyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate
SMILESCCCCOC(=O)N(Cc1cnc(Br)s1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C15H15BrF3N3O2S/c1-2-3-6-24-14(23)22(9-11-8-21-13(16)25-11)10-4-5-20-12(7-10)15(17,18)19/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyICBWPUPDRAVGOX-UHFFFAOYSA-N
MW438.27 g/mol
LogP5.26
Rot. Bonds6

About butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate

butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate (PubChem CID 153387781) has the molecular formula C15H15BrF3N3O2S and a molecular weight of 438.27 g/mol. Its IUPAC name is butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate
PubChem CID153387781
Molecular FormulaC15H15BrF3N3O2S
Molecular Weight438.27 g/mol
Exact Mass437.00
IUPAC Namebutyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate
SMILESCCCCOC(=O)N(Cc1cnc(Br)s1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C15H15BrF3N3O2S/c1-2-3-6-24-14(23)22(9-11-8-21-13(16)25-11)10-4-5-20-12(7-10)15(17,18)19/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyICBWPUPDRAVGOX-UHFFFAOYSA-N
XLogP5.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.27
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
CID 175744667
butyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 112725076
2-[methyl-[2-(trifluoromethyl)-4-pyridinyl]amino]acetic acid
CID 83841313
N'-ethyl-N'-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
CID 114270121
butyl 1,3-oxazole-2-carboxylate
CID 165359188
(6-phenoxy-1,3-benzoxazol-2-yl)methyl-[2-(trifluoromethyl)-4-pyridinyl]carbamic acid
CID 146291227
ethyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097919
ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate
CID 170884990
methyl N-(2-amino-4-pyridinyl)-N-ethylcarbamate
CID 145083891
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097921
butyl 2-(dimethylamino)pyridine-4-carboxylate
CID 78968867

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate?
The IUPAC name of butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate (CID 153387781) is butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate.
What is the SMILES notation for butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate?
The canonical SMILES for butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate is CCCCOC(=O)N(Cc1cnc(Br)s1)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate?
The InChIKey is ICBWPUPDRAVGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3N3O2S/c1-2-3-6-24-14(23)22(9-11-8-21-13(16)25-11)10-4-5-20-12(7-10)15(17,18)19/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate?
butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate has a molecular weight of 438.27 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 153387781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).