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

C9H12N2O2S — CID 62967092

IUPAC2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(N2CCCOCC2)s1
InChIInChI=1S/C9H12N2O2S/c12-7-8-6-10-9(14-8)11-2-1-4-13-5-3-11/h6-7H,1-5H2
InChIKeyAKSATTYHVCMQDA-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.18
Rot. Bonds2

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

2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 62967092) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID62967092
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(N2CCCOCC2)s1
InChIInChI=1S/C9H12N2O2S/c12-7-8-6-10-9(14-8)11-2-1-4-13-5-3-11/h6-7H,1-5H2
InChIKeyAKSATTYHVCMQDA-UHFFFAOYSA-N
XLogP1.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-oxazinan-3-yl)-1,3-thiazole-5-carbaldehyde
CID 88964372
2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carboxylic acid
CID 62968494
2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62932559
N-ethyl-1-[2-(1,4-oxazepan-4-yl)-1,3-thiazol-5-yl]ethanamine
CID 62967962
2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazole-5-carbaldehyde
CID 62757083
2-(4-propylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62749950
2-(2-morpholin-4-yl-1,3-thiazol-5-yl)acetic acid
CID 82374896
2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 55160118
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 62750800
2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 1002254
N-(5-morpholin-4-yl-1,3-thiazol-2-yl)formamide
CID 15398953
4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 88990060

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde (CID 62967092) is 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(N2CCCOCC2)s1.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is AKSATTYHVCMQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-7-8-6-10-9(14-8)11-2-1-4-13-5-3-11/h6-7H,1-5H2.
What are the key properties of 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde?
2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 212.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62967092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).