N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C26H29N3O3S2 — CID 3728415

IUPACN-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(Cc2cccs2)c1C
InChIInChI=1S/C26H29N3O3S2/c1-4-5-12-27-26(30)22-14-24(29(18(22)2)15-21-7-6-13-33-21)23-17-34-25(28-23)16-32-20-10-8-19(31-3)9-11-20/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3,(H,27,30)
InChIKeyACFIWSJKTPIFBJ-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.15
Rot. Bonds11

About N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 3728415) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID3728415
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC NameN-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(Cc2cccs2)c1C
InChIInChI=1S/C26H29N3O3S2/c1-4-5-12-27-26(30)22-14-24(29(18(22)2)15-21-7-6-13-33-21)23-17-34-25(28-23)16-32-20-10-8-19(31-3)9-11-20/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3,(H,27,30)
InChIKeyACFIWSJKTPIFBJ-UHFFFAOYSA-N
XLogP6.15
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.15
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

N-butyl-5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3820670
N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 5009040
N-butan-2-yl-1-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3854642
N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740352
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3288885
5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3746651
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3867094
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 3809856
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3687242
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxylic acid
CID 3853725
N-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3734919

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 3728415) is N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(Cc2cccs2)c1C.
What is the InChIKey of N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is ACFIWSJKTPIFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-4-5-12-27-26(30)22-14-24(29(18(22)2)15-21-7-6-13-33-21)23-17-34-25(28-23)16-32-20-10-8-19(31-3)9-11-20/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3,(H,27,30).
What are the key properties of N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 495.67 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3728415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).