4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde

C13H19ClN2OS — CID 80687435

IUPAC4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCCC1CCCN(c2nc(Cl)c(C=O)s2)CC1
InChIInChI=1S/C13H19ClN2OS/c1-2-4-10-5-3-7-16(8-6-10)13-15-12(14)11(9-17)18-13/h9-10H,2-8H2,1H3
InChIKeyJODRFQCOIDOVOW-UHFFFAOYSA-N
MW286.83 g/mol
LogP4.02
Rot. Bonds4

About 4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80687435) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID80687435
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCCC1CCCN(c2nc(Cl)c(C=O)s2)CC1
InChIInChI=1S/C13H19ClN2OS/c1-2-4-10-5-3-7-16(8-6-10)13-15-12(14)11(9-17)18-13/h9-10H,2-8H2,1H3
InChIKeyJODRFQCOIDOVOW-UHFFFAOYSA-N
XLogP4.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-2-(4-propylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62766111
[4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazol-5-yl]methanol
CID 80692314
4-chloro-2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80687246
4-chloro-2-[4-(dimethylamino)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688163
4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688176
ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 53273642
4-bromo-2-(4-propylazepan-1-yl)-1,3-thiazole
CID 79398816
2-(4-propylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62749950
4-propyl-1-(3,5,6-trichloro-2-pyridinyl)azepane
CID 102751213
4-(methoxymethyl)-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 107509406
4-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80688363
4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 102889369

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde (CID 80687435) is 4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde is CCCC1CCCN(c2nc(Cl)c(C=O)s2)CC1.
What is the InChIKey of 4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is JODRFQCOIDOVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-2-4-10-5-3-7-16(8-6-10)13-15-12(14)11(9-17)18-13/h9-10H,2-8H2,1H3.
What are the key properties of 4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 286.83 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-propylazepan-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).