1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol

C8H12ClN3OS — CID 130542427

IUPAC1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol
SMILESOC1CNCCN(c2nc(Cl)cs2)C1
InChIInChI=1S/C8H12ClN3OS/c9-7-5-14-8(11-7)12-2-1-10-3-6(13)4-12/h5-6,10,13H,1-4H2
InChIKeyZGJYZRNTMAETTM-UHFFFAOYSA-N
MW233.72 g/mol
LogP0.57
Rot. Bonds1

About 1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol

1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol (PubChem CID 130542427) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol
PubChem CID130542427
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol
SMILESOC1CNCCN(c2nc(Cl)cs2)C1
InChIInChI=1S/C8H12ClN3OS/c9-7-5-14-8(11-7)12-2-1-10-3-6(13)4-12/h5-6,10,13H,1-4H2
InChIKeyZGJYZRNTMAETTM-UHFFFAOYSA-N
XLogP0.57
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol?
The IUPAC name of 1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol (CID 130542427) is 1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol.
What is the SMILES notation for 1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol?
The canonical SMILES for 1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol is OC1CNCCN(c2nc(Cl)cs2)C1.
What is the InChIKey of 1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol?
The InChIKey is ZGJYZRNTMAETTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c9-7-5-14-8(11-7)12-2-1-10-3-6(13)4-12/h5-6,10,13H,1-4H2.
What are the key properties of 1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol?
1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol has a molecular weight of 233.72 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-6-ol is sourced from PubChem (CID 130542427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).