[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone

C19H26N4O2S — CID 25268149

IUPAC[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
SMILESCc1cc(C)c2sc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1
InChIInChI=1S/C19H26N4O2S/c1-14-12-15(2)17-16(13-14)20-18(26-17)21-4-3-5-22(7-6-21)19(24)23-8-10-25-11-9-23/h12-13H,3-11H2,1-2H3
InChIKeySPFXQGZFDMRSGA-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.88
Rot. Bonds1

About [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone

[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone (PubChem CID 25268149) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
PubChem CID25268149
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
SMILESCc1cc(C)c2sc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1
InChIInChI=1S/C19H26N4O2S/c1-14-12-15(2)17-16(13-14)20-18(26-17)21-4-3-5-22(7-6-21)19(24)23-8-10-25-11-9-23/h12-13H,3-11H2,1-2H3
InChIKeySPFXQGZFDMRSGA-UHFFFAOYSA-N
XLogP2.88
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 25267807
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41116470
2-cyclohexyl-1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982615
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587324
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7539700
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597081
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41116486
(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116480
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 43982607
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5,7-dimethyl-1,3-benzothiazole
CID 7110142
(2,3-dimethoxyphenyl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539764
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139537

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone (CID 25268149) is [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone is Cc1cc(C)c2sc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1.
What is the InChIKey of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The InChIKey is SPFXQGZFDMRSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-14-12-15(2)17-16(13-14)20-18(26-17)21-4-3-5-22(7-6-21)19(24)23-8-10-25-11-9-23/h12-13H,3-11H2,1-2H3.
What are the key properties of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone has a molecular weight of 374.51 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25268149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).