5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C18H27N3OS — CID 3817588

IUPAC5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCCCCc1c(-c2nccs2)c(C(N)=O)c(C)n1CCC(C)C
InChIInChI=1S/C18H27N3OS/c1-5-6-7-14-16(18-20-9-11-23-18)15(17(19)22)13(4)21(14)10-8-12(2)3/h9,11-12H,5-8,10H2,1-4H3,(H2,19,22)
InChIKeyZELRSENTVLSFPV-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.41
Rot. Bonds8

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

5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 3817588) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID3817588
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCCCCc1c(-c2nccs2)c(C(N)=O)c(C)n1CCC(C)C
InChIInChI=1S/C18H27N3OS/c1-5-6-7-14-16(18-20-9-11-23-18)15(17(19)22)13(4)21(14)10-8-12(2)3/h9,11-12H,5-8,10H2,1-4H3,(H2,19,22)
InChIKeyZELRSENTVLSFPV-UHFFFAOYSA-N
XLogP4.41
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of 5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 3817588) is 5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for 5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is CCCCc1c(-c2nccs2)c(C(N)=O)c(C)n1CCC(C)C.
What is the InChIKey of 5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is ZELRSENTVLSFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-5-6-7-14-16(18-20-9-11-23-18)15(17(19)22)13(4)21(14)10-8-12(2)3/h9,11-12H,5-8,10H2,1-4H3,(H2,19,22).
What are the key properties of 5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 333.50 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methyl-1-(3-methylbutyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3817588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).