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

C16H21N3OS — CID 3766615

IUPAC5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESC=CCn1c(C)c(C(N)=O)c(-c2nccs2)c1CCCC
InChIInChI=1S/C16H21N3OS/c1-4-6-7-12-14(16-18-8-10-21-16)13(15(17)20)11(3)19(12)9-5-2/h5,8,10H,2,4,6-7,9H2,1,3H3,(H2,17,20)
InChIKeyLEXXMNRXYNRORQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.55
Rot. Bonds7

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

5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 3766615) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID3766615
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESC=CCn1c(C)c(C(N)=O)c(-c2nccs2)c1CCCC
InChIInChI=1S/C16H21N3OS/c1-4-6-7-12-14(16-18-8-10-21-16)13(15(17)20)11(3)19(12)9-5-2/h5,8,10H,2,4,6-7,9H2,1,3H3,(H2,17,20)
InChIKeyLEXXMNRXYNRORQ-UHFFFAOYSA-N
XLogP3.55
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of 5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 3766615) is 5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for 5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is C=CCn1c(C)c(C(N)=O)c(-c2nccs2)c1CCCC.
What is the InChIKey of 5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is LEXXMNRXYNRORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-4-6-7-12-14(16-18-8-10-21-16)13(15(17)20)11(3)19(12)9-5-2/h5,8,10H,2,4,6-7,9H2,1,3H3,(H2,17,20).
What are the key properties of 5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
5-butyl-2-methyl-1-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.55, 7 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-prop-2-enyl-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3766615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).