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

C21H25N5O2S — CID 58740222

IUPACN-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(C2CCCO2)c1C
InChIInChI=1S/C21H25N5O2S/c1-3-4-7-24-20(27)15-11-18(26(14(15)2)19-6-5-10-28-19)17-13-29-21(25-17)16-12-22-8-9-23-16/h8-9,11-13,19H,3-7,10H2,1-2H3,(H,24,27)
InChIKeyUDCUINFWMBAKQH-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.22
Rot. Bonds7

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

N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 58740222) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
PubChem CID58740222
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(C2CCCO2)c1C
InChIInChI=1S/C21H25N5O2S/c1-3-4-7-24-20(27)15-11-18(26(14(15)2)19-6-5-10-28-19)17-13-29-21(25-17)16-12-22-8-9-23-16/h8-9,11-13,19H,3-7,10H2,1-2H3,(H,24,27)
InChIKeyUDCUINFWMBAKQH-UHFFFAOYSA-N
XLogP4.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.22
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

2-methyl-N,1-bis(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740355
N-butyl-1-(2-methoxyethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3544455
1-cyclohexyl-2-methyl-N-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740226
N,1-dicyclohexyl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740327
1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740321
1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3828837
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1-(oxolan-2-yl)pyrrole-3-carboxamide
CID 58740157
N-butyl-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-cyclohexyl-2-methylpyrrole-3-carboxamide
CID 58740306
N-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohexylmethyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 4983884
ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5010949
4-(1-butyl-5-methyl-4-prop-1-en-2-ylpyrrol-2-yl)-2-pyrazin-2-yl-1,3-thiazole
CID 142919898
N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10004068

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 58740222) is N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(C2CCCO2)c1C.
What is the InChIKey of N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is UDCUINFWMBAKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-3-4-7-24-20(27)15-11-18(26(14(15)2)19-6-5-10-28-19)17-13-29-21(25-17)16-12-22-8-9-23-16/h8-9,11-13,19H,3-7,10H2,1-2H3,(H,24,27).
What are the key properties of N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-1-(oxolan-2-yl)-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 58740222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).