1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

C23H29N3O4S — CID 3759435

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCOCCNC(=O)c1cc(-c2csc(C)n2)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C23H29N3O4S/c1-15-18(23(27)24-9-11-28-3)13-20(19-14-31-16(2)25-19)26(15)10-8-17-6-7-21(29-4)22(12-17)30-5/h6-7,12-14H,8-11H2,1-5H3,(H,24,27)
InChIKeyFDHOQORNHJRLNC-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.86
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3759435) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
PubChem CID3759435
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCOCCNC(=O)c1cc(-c2csc(C)n2)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C23H29N3O4S/c1-15-18(23(27)24-9-11-28-3)13-20(19-14-31-16(2)25-19)26(15)10-8-17-6-7-21(29-4)22(12-17)30-5/h6-7,12-14H,8-11H2,1-5H3,(H,24,27)
InChIKeyFDHOQORNHJRLNC-UHFFFAOYSA-N
XLogP3.86
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3777211
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3871100
N-(2-methoxyethyl)-1-(3-methoxypropyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3476879
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740362
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3856621
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5158390
1-(furan-2-ylmethyl)-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 4254737
N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3765066
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3707554
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3565861
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 5101417
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
CID 3761547

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3759435) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is COCCNC(=O)c1cc(-c2csc(C)n2)n(CCc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is FDHOQORNHJRLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15-18(23(27)24-9-11-28-3)13-20(19-14-31-16(2)25-19)26(15)10-8-17-6-7-21(29-4)22(12-17)30-5/h6-7,12-14H,8-11H2,1-5H3,(H,24,27).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3759435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).