N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

C22H28N4O2S — CID 3680245

IUPACN-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3ccc(C)nc3)n2)n(CCOC)c1C
InChIInChI=1S/C22H28N4O2S/c1-5-6-9-23-21(27)18-12-20(26(16(18)3)10-11-28-4)19-14-29-22(25-19)17-8-7-15(2)24-13-17/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,23,27)
InChIKeyJFHCLYIJJXFFEO-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.47
Rot. Bonds9

About N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 3680245) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
PubChem CID3680245
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3ccc(C)nc3)n2)n(CCOC)c1C
InChIInChI=1S/C22H28N4O2S/c1-5-6-9-23-21(27)18-12-20(26(16(18)3)10-11-28-4)19-14-29-22(25-19)17-8-7-15(2)24-13-17/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,23,27)
InChIKeyJFHCLYIJJXFFEO-UHFFFAOYSA-N
XLogP4.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3544455
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-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3734919
1-(furan-2-ylmethyl)-N-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3669458
N-butan-2-yl-1-butyl-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3864403
1-butyl-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 5175191
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3643715
N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 5004917
N-butan-2-yl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3736581
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3871027
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The IUPAC name of N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 3680245) is N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2csc(-c3ccc(C)nc3)n2)n(CCOC)c1C.
What is the InChIKey of N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is JFHCLYIJJXFFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-5-6-9-23-21(27)18-12-20(26(16(18)3)10-11-28-4)19-14-29-22(25-19)17-8-7-15(2)24-13-17/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,23,27).
What are the key properties of N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 3680245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).