ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate

C19H26N4O3S — CID 18136609

IUPACethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(c3nccs3)CC2)c1C
InChIInChI=1S/C19H26N4O3S/c1-5-26-18(25)15-12(2)16(21-13(15)3)17(24)14(4)22-7-9-23(10-8-22)19-20-6-11-27-19/h6,11,14,21H,5,7-10H2,1-4H3
InChIKeyQXWAJVPUHXWCIS-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 18136609) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID18136609
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Nameethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(c3nccs3)CC2)c1C
InChIInChI=1S/C19H26N4O3S/c1-5-26-18(25)15-12(2)16(21-13(15)3)17(24)14(4)22-7-9-23(10-8-22)19-20-6-11-27-19/h6,11,14,21H,5,7-10H2,1-4H3
InChIKeyQXWAJVPUHXWCIS-UHFFFAOYSA-N
XLogP2.66
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 43065815
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 99784819
ethyl 2,4-dimethyl-5-[(2S)-2-(5-thiophen-2-yltetrazol-2-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 9401934
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 18136601
ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 43065734
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
N-(4-ethylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 51311966
ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate
CID 31977270
ethyl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 26173698
methyl 5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42912006

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate (CID 18136609) is ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(c3nccs3)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QXWAJVPUHXWCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-5-26-18(25)15-12(2)16(21-13(15)3)17(24)14(4)22-7-9-23(10-8-22)19-20-6-11-27-19/h6,11,14,21H,5,7-10H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18136609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).