N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

C27H37N3O4S — CID 58740352

IUPACN-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCCCCC(CC)NC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(CCOC)c1C
InChIInChI=1S/C27H37N3O4S/c1-6-8-9-20(7-2)28-27(31)23-16-25(30(19(23)3)14-15-32-4)24-18-35-26(29-24)17-34-22-12-10-21(33-5)11-13-22/h10-13,16,18,20H,6-9,14-15,17H2,1-5H3,(H,28,31)
InChIKeyXYKGJOMNQGWGRJ-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.85
Rot. Bonds14

About N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 58740352) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
PubChem CID58740352
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC NameN-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCCCCC(CC)NC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(CCOC)c1C
InChIInChI=1S/C27H37N3O4S/c1-6-8-9-20(7-2)28-27(31)23-16-25(30(19(23)3)14-15-32-4)24-18-35-26(29-24)17-34-22-12-10-21(33-5)11-13-22/h10-13,16,18,20H,6-9,14-15,17H2,1-5H3,(H,28,31)
InChIKeyXYKGJOMNQGWGRJ-UHFFFAOYSA-N
XLogP5.85
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3854642
N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
CID 3524683
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
CID 3853725
N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3728415
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
5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3814957
N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
CID 58740332
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 3809856
1-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3676397
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
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3288885

Frequently Asked Questions

What is the IUPAC name of N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 58740352) is N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is CCCCC(CC)NC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(CCOC)c1C.
What is the InChIKey of N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The InChIKey is XYKGJOMNQGWGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-6-8-9-20(7-2)28-27(31)23-16-25(30(19(23)3)14-15-32-4)24-18-35-26(29-24)17-34-22-12-10-21(33-5)11-13-22/h10-13,16,18,20H,6-9,14-15,17H2,1-5H3,(H,28,31).
What are the key properties of N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 499.68 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58740352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).