2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

C15H26N2OS — CID 79393324

IUPAC2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCCCCN(c1nc(C(C)C)c(C=O)s1)C(C)CC
InChIInChI=1S/C15H26N2OS/c1-6-8-9-17(12(5)7-2)15-16-14(11(3)4)13(10-18)19-15/h10-12H,6-9H2,1-5H3
InChIKeyPSHMRTSYSBSXMY-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.48
Rot. Bonds8

About 2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 79393324) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
PubChem CID79393324
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCCCCN(c1nc(C(C)C)c(C=O)s1)C(C)CC
InChIInChI=1S/C15H26N2OS/c1-6-8-9-17(12(5)7-2)15-16-14(11(3)4)13(10-18)19-15/h10-12H,6-9H2,1-5H3
InChIKeyPSHMRTSYSBSXMY-UHFFFAOYSA-N
XLogP4.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.48
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-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (CID 79393324) is 2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is CCCCN(c1nc(C(C)C)c(C=O)s1)C(C)CC.
What is the InChIKey of 2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is PSHMRTSYSBSXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-6-8-9-17(12(5)7-2)15-16-14(11(3)4)13(10-18)19-15/h10-12H,6-9H2,1-5H3.
What are the key properties of 2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 282.45 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(butyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79393324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).