1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol

C9H14ClN3OS — CID 107405803

IUPAC1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2nsnc2Cl)CC1
InChIInChI=1S/C9H14ClN3OS/c1-9(14)3-2-5-13(6-4-9)8-7(10)11-15-12-8/h14H,2-6H2,1H3
InChIKeyAIOVCFQHVLIBBP-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.93
Rot. Bonds1

About 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol

1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol (PubChem CID 107405803) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol
PubChem CID107405803
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2nsnc2Cl)CC1
InChIInChI=1S/C9H14ClN3OS/c1-9(14)3-2-5-13(6-4-9)8-7(10)11-15-12-8/h14H,2-6H2,1H3
InChIKeyAIOVCFQHVLIBBP-UHFFFAOYSA-N
XLogP1.93
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-(4,4-dimethylazepan-1-yl)-1,2,5-thiadiazole
CID 65282387
1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methylazepan-4-ol
CID 107405815
1-(3-chloropyrazin-2-yl)-4-methylpiperidin-4-ol
CID 81108932
1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407312
1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol
CID 107405881
1-(6-chloro-5-propylpyrimidin-4-yl)-4-methylazepan-4-ol
CID 107405847
1-(5-amino-2-chloropyrimidin-4-yl)-4-methylazepan-4-ol
CID 114044014
1-(3-amino-1,2,4-thiadiazol-5-yl)-4-methylazepan-4-ol
CID 107408949
3-chloro-4-(3,3,4-trimethylpiperazin-1-yl)-1,2,5-thiadiazole
CID 63614902
1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol
CID 107407533
1-(6-amino-2,5-dimethylpyrimidin-4-yl)-4-methylazepan-4-ol
CID 107409067
1-(3-methoxy-2-pyridinyl)-4-methylazepan-4-ol
CID 107407374

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol?
The IUPAC name of 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol (CID 107405803) is 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol is CC1(O)CCCN(c2nsnc2Cl)CC1.
What is the InChIKey of 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol?
The InChIKey is AIOVCFQHVLIBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-9(14)3-2-5-13(6-4-9)8-7(10)11-15-12-8/h14H,2-6H2,1H3.
What are the key properties of 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol?
1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol has a molecular weight of 247.75 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol is sourced from PubChem (CID 107405803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).