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

C18H22ClN3O2S — CID 56683270

IUPAC[4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C18H22ClN3O2S/c19-14-3-1-4-15-16(14)20-18(25-15)22-8-2-7-21(9-10-22)17(23)13-5-11-24-12-6-13/h1,3-4,13H,2,5-12H2
InChIKeyGDGGQXBMYQXXJX-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.41
Rot. Bonds2

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

[4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 56683270) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is [4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
PubChem CID56683270
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name[4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C18H22ClN3O2S/c19-14-3-1-4-15-16(14)20-18(25-15)22-8-2-7-21(9-10-22)17(23)13-5-11-24-12-6-13/h1,3-4,13H,2,5-12H2
InChIKeyGDGGQXBMYQXXJX-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-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone (CID 56683270) is [4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCCN(c2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of [4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is GDGGQXBMYQXXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c19-14-3-1-4-15-16(14)20-18(25-15)22-8-2-7-21(9-10-22)17(23)13-5-11-24-12-6-13/h1,3-4,13H,2,5-12H2.
What are the key properties of [4-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone?
[4-(4-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-(4-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 56683270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).