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

C17H25N3O2S — CID 8891213

IUPACmethyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2nc(NCCC(C)C)sc2C)c1C
InChIInChI=1S/C17H25N3O2S/c1-9(2)7-8-18-17-20-15(12(5)23-17)14-10(3)13(11(4)19-14)16(21)22-6/h9,19H,7-8H2,1-6H3,(H,18,20)
InChIKeyMSVNMPDBNXWWQE-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.31
Rot. Bonds6

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

methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 8891213) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate
PubChem CID8891213
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Namemethyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2nc(NCCC(C)C)sc2C)c1C
InChIInChI=1S/C17H25N3O2S/c1-9(2)7-8-18-17-20-15(12(5)23-17)14-10(3)13(11(4)19-14)16(21)22-6/h9,19H,7-8H2,1-6H3,(H,18,20)
InChIKeyMSVNMPDBNXWWQE-UHFFFAOYSA-N
XLogP4.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate (CID 8891213) is methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(-c2nc(NCCC(C)C)sc2C)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is MSVNMPDBNXWWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-9(2)7-8-18-17-20-15(12(5)23-17)14-10(3)13(11(4)19-14)16(21)22-6/h9,19H,7-8H2,1-6H3,(H,18,20).
What are the key properties of methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8891213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).