2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol

C9H15ClN4OS — CID 107224074

IUPAC2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2nsnc2Cl)CC1
InChIInChI=1S/C9H15ClN4OS/c10-8-9(12-16-11-8)14-3-1-2-13(4-5-14)6-7-15/h15H,1-7H2
InChIKeyVNDUVDRRYSNNHK-UHFFFAOYSA-N
MW262.77 g/mol
LogP0.70
Rot. Bonds3

About 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol

2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol (PubChem CID 107224074) has the molecular formula C9H15ClN4OS and a molecular weight of 262.77 g/mol. Its IUPAC name is 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol
PubChem CID107224074
Molecular FormulaC9H15ClN4OS
Molecular Weight262.77 g/mol
Exact Mass262.07
IUPAC Name2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2nsnc2Cl)CC1
InChIInChI=1S/C9H15ClN4OS/c10-8-9(12-16-11-8)14-3-1-2-13(4-5-14)6-7-15/h15H,1-7H2
InChIKeyVNDUVDRRYSNNHK-UHFFFAOYSA-N
XLogP0.70
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.77
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2,5-thiadiazole
CID 61443480
2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
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2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 79839795
2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
CID 107224080
1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylazepan-4-ol
CID 107405803
6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 55205789
2-(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)ethanol
CID 63309935
2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol
CID 107223737
3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide
CID 107223271
2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol
CID 107214036
2-[4-(5-amino-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 19137446
2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 107225535

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol (CID 107224074) is 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(c2nsnc2Cl)CC1.
What is the InChIKey of 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is VNDUVDRRYSNNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4OS/c10-8-9(12-16-11-8)14-3-1-2-13(4-5-14)6-7-15/h15H,1-7H2.
What are the key properties of 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol?
2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 262.77 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107224074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).