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

C21H27N5O2S — CID 3487567

IUPACN-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(CCCOC)c1C
InChIInChI=1S/C21H27N5O2S/c1-5-14(2)24-20(27)16-11-19(26(15(16)3)9-6-10-28-4)18-13-29-21(25-18)17-12-22-7-8-23-17/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,24,27)
InChIKeyTWWFWGPUKLUOJR-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.94
Rot. Bonds9

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

N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3487567) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
PubChem CID3487567
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(CCCOC)c1C
InChIInChI=1S/C21H27N5O2S/c1-5-14(2)24-20(27)16-11-19(26(15(16)3)9-6-10-28-4)18-13-29-21(25-18)17-12-22-7-8-23-17/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,24,27)
InChIKeyTWWFWGPUKLUOJR-UHFFFAOYSA-N
XLogP3.94
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.94
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-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3544455
N-butan-2-yl-1-butyl-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3864403
4-(1-butyl-5-methyl-4-prop-1-en-2-ylpyrrol-2-yl)-2-pyrazin-2-yl-1,3-thiazole
CID 142919898
N-butan-2-yl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3831389
N-butan-2-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
CID 3528962
N-(2-methoxyethyl)-1-(3-methoxypropyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3476879
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-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-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-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-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3487567) is N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is CCC(C)NC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(CCCOC)c1C.
What is the InChIKey of N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is TWWFWGPUKLUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-5-14(2)24-20(27)16-11-19(26(15(16)3)9-6-10-28-4)18-13-29-21(25-18)17-12-22-7-8-23-17/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,24,27).
What are the key properties of N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?
N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(3-methoxypropyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3487567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).