[4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

C18H22ClN3O2S — CID 25269225

IUPAC[4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C18H22ClN3O2S/c19-14-2-3-16-15(12-14)20-18(25-16)22-7-1-6-21(8-9-22)17(23)13-4-10-24-11-5-13/h2-3,12-13H,1,4-11H2
InChIKeyDFUDAFOVJNRXNE-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.41
Rot. Bonds2

About [4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone

[4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 25269225) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID25269225
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name[4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C18H22ClN3O2S/c19-14-2-3-16-15(12-14)20-18(25-16)22-7-1-6-21(8-9-22)17(23)13-4-10-24-11-5-13/h2-3,12-13H,1,4-11H2
InChIKeyDFUDAFOVJNRXNE-UHFFFAOYSA-N
XLogP3.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (CID 25269225) is [4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCCN(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of [4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is DFUDAFOVJNRXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c19-14-2-3-16-15(12-14)20-18(25-16)22-7-1-6-21(8-9-22)17(23)13-4-10-24-11-5-13/h2-3,12-13H,1,4-11H2.
What are the key properties of [4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
[4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 379.91 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 25269225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).