2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

C17H22N2OS — CID 79396674

IUPAC2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCCCCN(c1ccccc1)c1nc(C(C)C)c(C=O)s1
InChIInChI=1S/C17H22N2OS/c1-4-5-11-19(14-9-7-6-8-10-14)17-18-16(13(2)3)15(12-20)21-17/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyVZVXITPBVLXKLM-UHFFFAOYSA-N
MW302.44 g/mol
LogP5.02
Rot. Bonds7

About 2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 79396674) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
PubChem CID79396674
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCCCCN(c1ccccc1)c1nc(C(C)C)c(C=O)s1
InChIInChI=1S/C17H22N2OS/c1-4-5-11-19(14-9-7-6-8-10-14)17-18-16(13(2)3)15(12-20)21-17/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyVZVXITPBVLXKLM-UHFFFAOYSA-N
XLogP5.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (CID 79396674) is 2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is CCCCN(c1ccccc1)c1nc(C(C)C)c(C=O)s1.
What is the InChIKey of 2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is VZVXITPBVLXKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-4-5-11-19(14-9-7-6-8-10-14)17-18-16(13(2)3)15(12-20)21-17/h6-10,12-13H,4-5,11H2,1-3H3.
What are the key properties of 2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 302.44 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butylanilino)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79396674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).