methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H23N3O2S — CID 8963232

IUPACmethyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2nc(NC(C)(C)C)sc2C)c1C
InChIInChI=1S/C16H23N3O2S/c1-8-11(14(20)21-7)9(2)17-12(8)13-10(3)22-15(18-13)19-16(4,5)6/h17H,1-7H3,(H,18,19)
InChIKeyWAEWIJBNCDAXLI-UHFFFAOYSA-N
MW321.45 g/mol
LogP4.06
Rot. Bonds3

About methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8963232) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8963232
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Namemethyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2nc(NC(C)(C)C)sc2C)c1C
InChIInChI=1S/C16H23N3O2S/c1-8-11(14(20)21-7)9(2)17-12(8)13-10(3)22-15(18-13)19-16(4,5)6/h17H,1-7H3,(H,18,19)
InChIKeyWAEWIJBNCDAXLI-UHFFFAOYSA-N
XLogP4.06
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8963232) is methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(-c2nc(NC(C)(C)C)sc2C)c1C.
What is the InChIKey of methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WAEWIJBNCDAXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-8-11(14(20)21-7)9(2)17-12(8)13-10(3)22-15(18-13)19-16(4,5)6/h17H,1-7H3,(H,18,19).
What are the key properties of methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 321.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(tert-butylamino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8963232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).