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

C27H37N3O3S — CID 58740362

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCCCC(CC)NC(=O)c1cc(-c2csc(C)n2)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C27H37N3O3S/c1-7-9-10-21(8-2)29-27(31)22-16-24(23-17-34-19(4)28-23)30(18(22)3)14-13-20-11-12-25(32-5)26(15-20)33-6/h11-12,15-17,21H,7-10,13-14H2,1-6H3,(H,29,31)
InChIKeyVZTGGIQZINGLJV-UHFFFAOYSA-N
MW483.68 g/mol
LogP6.19
Rot. Bonds12

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 58740362) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
PubChem CID58740362
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCCCC(CC)NC(=O)c1cc(-c2csc(C)n2)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C27H37N3O3S/c1-7-9-10-21(8-2)29-27(31)22-16-24(23-17-34-19(4)28-23)30(18(22)3)14-13-20-11-12-25(32-5)26(15-20)33-6/h11-12,15-17,21H,7-10,13-14H2,1-6H3,(H,29,31)
InChIKeyVZTGGIQZINGLJV-UHFFFAOYSA-N
XLogP6.19
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740388
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]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3759435
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
CID 3761547
N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740352
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
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methylpyrrole-3-carboxamide
CID 3337512
N-butan-2-yl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3875861
N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
CID 58740332
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3565861
N-butan-2-yl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3831389
N-(cyclohexylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3765066

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 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) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-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-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is CCCCC(CC)NC(=O)c1cc(-c2csc(C)n2)n(CCc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is VZTGGIQZINGLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-7-9-10-21(8-2)29-27(31)22-16-24(23-17-34-19(4)28-23)30(18(22)3)14-13-20-11-12-25(32-5)26(15-20)33-6/h11-12,15-17,21H,7-10,13-14H2,1-6H3,(H,29,31).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 483.68 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 58740362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).