1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

C19H23N3OS — CID 45178276

IUPAC1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
SMILESC/C=C(\C)CN1CCCC1C(=O)Nc1ccc(-c2cscn2)cc1
InChIInChI=1S/C19H23N3OS/c1-3-14(2)11-22-10-4-5-18(22)19(23)21-16-8-6-15(7-9-16)17-12-24-13-20-17/h3,6-9,12-13,18H,4-5,10-11H2,1-2H3,(H,21,23)/b14-3+
InChIKeyGUBQDVJSYYRPSK-LZWSPWQCSA-N
MW341.48 g/mol
LogP4.18
Rot. Bonds5

About 1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 45178276) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID45178276
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
SMILESC/C=C(\C)CN1CCCC1C(=O)Nc1ccc(-c2cscn2)cc1
InChIInChI=1S/C19H23N3OS/c1-3-14(2)11-22-10-4-5-18(22)19(23)21-16-8-6-15(7-9-16)17-12-24-13-20-17/h3,6-9,12-13,18H,4-5,10-11H2,1-2H3,(H,21,23)/b14-3+
InChIKeyGUBQDVJSYYRPSK-LZWSPWQCSA-N
XLogP4.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.18
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 1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide (CID 45178276) is 1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide is C/C=C(\C)CN1CCCC1C(=O)Nc1ccc(-c2cscn2)cc1.
What is the InChIKey of 1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is GUBQDVJSYYRPSK-LZWSPWQCSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-3-14(2)11-22-10-4-5-18(22)19(23)21-16-8-6-15(7-9-16)17-12-24-13-20-17/h3,6-9,12-13,18H,4-5,10-11H2,1-2H3,(H,21,23)/b14-3+.
What are the key properties of 1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide?
1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45178276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).