4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde

C12H18N2OS — CID 63626495

IUPAC4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(N2CCCC(C)CC2)sc1C=O
InChIInChI=1S/C12H18N2OS/c1-9-4-3-6-14(7-5-9)12-13-10(2)11(8-15)16-12/h8-9H,3-7H2,1-2H3
InChIKeyOMXBZYONRJIPBW-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.89
Rot. Bonds2

About 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde

4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 63626495) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID63626495
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(N2CCCC(C)CC2)sc1C=O
InChIInChI=1S/C12H18N2OS/c1-9-4-3-6-14(7-5-9)12-13-10(2)11(8-15)16-12/h8-9H,3-7H2,1-2H3
InChIKeyOMXBZYONRJIPBW-UHFFFAOYSA-N
XLogP2.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.89
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 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde (CID 63626495) is 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde is Cc1nc(N2CCCC(C)CC2)sc1C=O.
What is the InChIKey of 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is OMXBZYONRJIPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-4-3-6-14(7-5-9)12-13-10(2)11(8-15)16-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 238.36 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 63626495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).