N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

C20H25N5O2S — CID 3544455

IUPACN-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(CCOC)c1C
InChIInChI=1S/C20H25N5O2S/c1-4-5-6-23-19(26)15-11-18(25(14(15)2)9-10-27-3)17-13-28-20(24-17)16-12-21-7-8-22-16/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,23,26)
InChIKeyCILBTPSOWIMUEC-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.55
Rot. Bonds9

About N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3544455) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
PubChem CID3544455
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(CCOC)c1C
InChIInChI=1S/C20H25N5O2S/c1-4-5-6-23-19(26)15-11-18(25(14(15)2)9-10-27-3)17-13-28-20(24-17)16-12-21-7-8-22-16/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,23,26)
InChIKeyCILBTPSOWIMUEC-UHFFFAOYSA-N
XLogP3.55
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.55
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-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3680245
N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740222
N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3487567
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 4983813
1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3828837
N-(2-methoxyethyl)-1-(3-methoxypropyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3476879
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
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-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3746651
N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 5009040
N,1-dicyclohexyl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740327
N-(2-ethylhexyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 3865134

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3544455) is N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(CCOC)c1C.
What is the InChIKey of N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is CILBTPSOWIMUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-4-5-6-23-19(26)15-11-18(25(14(15)2)9-10-27-3)17-13-28-20(24-17)16-12-21-7-8-22-16/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,23,26).
What are the key properties of N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3544455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).