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

C16H23N3O3S — CID 9232207

IUPACmethyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOCCCNc1nc(-c2[nH]c(C)c(C(=O)OC)c2C)cs1
InChIInChI=1S/C16H23N3O3S/c1-5-22-8-6-7-17-16-19-12(9-23-16)14-10(2)13(11(3)18-14)15(20)21-4/h9,18H,5-8H2,1-4H3,(H,17,19)
InChIKeyGNRIQIWKFWLPAS-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.38
Rot. Bonds8

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

methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9232207) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9232207
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Namemethyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOCCCNc1nc(-c2[nH]c(C)c(C(=O)OC)c2C)cs1
InChIInChI=1S/C16H23N3O3S/c1-5-22-8-6-7-17-16-19-12(9-23-16)14-10(2)13(11(3)18-14)15(20)21-4/h9,18H,5-8H2,1-4H3,(H,17,19)
InChIKeyGNRIQIWKFWLPAS-UHFFFAOYSA-N
XLogP3.38
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 9232137
methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9422514
methyl 5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8962447
2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 16642038
methyl 2-[3-(2-methoxyethoxy)propylamino]-1,3-thiazole-4-carboxylate
CID 114098751
2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527437
N-(3-ethoxypropyl)-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-amine
CID 9232183
methyl 2,4-dimethyl-5-[5-methyl-2-(3-methylbutylamino)-1,3-thiazol-4-yl]-1H-pyrrole-3-carboxylate
CID 8891213
1-[5-[2-(3-methoxypropyl)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 47411265
4-(3-chloro-4-pyridinyl)-N-(3-ethoxypropyl)-1,3-thiazol-2-amine
CID 100639506
2-(3-ethoxypropylamino)-1,3-thiazole-5-carboxylic acid
CID 80571694
4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-(3-ethoxypropyl)-1,3-thiazol-2-amine
CID 9232243

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9232207) is methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOCCCNc1nc(-c2[nH]c(C)c(C(=O)OC)c2C)cs1.
What is the InChIKey of methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GNRIQIWKFWLPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-5-22-8-6-7-17-16-19-12(9-23-16)14-10(2)13(11(3)18-14)15(20)21-4/h9,18H,5-8H2,1-4H3,(H,17,19).
What are the key properties of methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 337.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9232207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).