methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H25N3O4S — CID 9422514

IUPACmethyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)CCCCCNc1nc(-c2[nH]c(C)c(C(=O)OC)c2C)cs1
InChIInChI=1S/C18H25N3O4S/c1-11-15(17(23)25-4)12(2)20-16(11)13-10-26-18(21-13)19-9-7-5-6-8-14(22)24-3/h10,20H,5-9H2,1-4H3,(H,19,21)
InChIKeyJSDPQPVCBGLGFK-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.69
Rot. Bonds9

About methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9422514) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9422514
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Namemethyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)CCCCCNc1nc(-c2[nH]c(C)c(C(=O)OC)c2C)cs1
InChIInChI=1S/C18H25N3O4S/c1-11-15(17(23)25-4)12(2)20-16(11)13-10-26-18(21-13)19-9-7-5-6-8-14(22)24-3/h10,20H,5-9H2,1-4H3,(H,19,21)
InChIKeyJSDPQPVCBGLGFK-UHFFFAOYSA-N
XLogP3.69
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9422514) is methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)CCCCCNc1nc(-c2[nH]c(C)c(C(=O)OC)c2C)cs1.
What is the InChIKey of methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JSDPQPVCBGLGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-11-15(17(23)25-4)12(2)20-16(11)13-10-26-18(21-13)19-9-7-5-6-8-14(22)24-3/h10,20H,5-9H2,1-4H3,(H,19,21).
What are the key properties of methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9422514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).