1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C16H17N3O3S — CID 134034740

IUPAC1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc(/C=C/C(=O)N2CCCC2C(=O)Nc2nccs2)o1
InChIInChI=1S/C16H17N3O3S/c1-11-4-5-12(22-11)6-7-14(20)19-9-2-3-13(19)15(21)18-16-17-8-10-23-16/h4-8,10,13H,2-3,9H2,1H3,(H,17,18,21)/b7-6+
InChIKeyOAGJIAIOKUQABT-VOTSOKGWSA-N
MW331.40 g/mol
LogP2.69
Rot. Bonds4

About 1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 134034740) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID134034740
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc(/C=C/C(=O)N2CCCC2C(=O)Nc2nccs2)o1
InChIInChI=1S/C16H17N3O3S/c1-11-4-5-12(22-11)6-7-14(20)19-9-2-3-13(19)15(21)18-16-17-8-10-23-16/h4-8,10,13H,2-3,9H2,1H3,(H,17,18,21)/b7-6+
InChIKeyOAGJIAIOKUQABT-VOTSOKGWSA-N
XLogP2.69
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 134034740) is 1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is Cc1ccc(/C=C/C(=O)N2CCCC2C(=O)Nc2nccs2)o1.
What is the InChIKey of 1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is OAGJIAIOKUQABT-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-11-4-5-12(22-11)6-7-14(20)19-9-2-3-13(19)15(21)18-16-17-8-10-23-16/h4-8,10,13H,2-3,9H2,1H3,(H,17,18,21)/b7-6+.
What are the key properties of 1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134034740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).