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3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide

C16H17N3O3S — CID 170578120

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2COCN2C=O)cc1
InChIInChI=1S/C16H17N3O3S/c1-11-15(23-8-18-11)13-4-2-12(3-5-13)6-17-16(21)14-7-22-10-19(14)9-20/h2-5,8-9,14H,6-7,10H2,1H3,(H,17,21)
InChIKeyCJFHETJTKRQPDD-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.55
Rot. Bonds5

About 3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide

3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide (PubChem CID 170578120) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide
PubChem CID170578120
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2COCN2C=O)cc1
InChIInChI=1S/C16H17N3O3S/c1-11-15(23-8-18-11)13-4-2-12(3-5-13)6-17-16(21)14-7-22-10-19(14)9-20/h2-5,8-9,14H,6-7,10H2,1H3,(H,17,21)
InChIKeyCJFHETJTKRQPDD-UHFFFAOYSA-N
XLogP1.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide?
The IUPAC name of 3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide (CID 170578120) is 3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for 3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for 3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2COCN2C=O)cc1.
What is the InChIKey of 3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide?
The InChIKey is CJFHETJTKRQPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-11-15(23-8-18-11)13-4-2-12(3-5-13)6-17-16(21)14-7-22-10-19(14)9-20/h2-5,8-9,14H,6-7,10H2,1H3,(H,17,21).
What are the key properties of 3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide?
3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 170578120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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