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

C18H23ClN4O2S — CID 25267807

IUPAC[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(Cl)c2sc(N3CCCN(C(=O)N4CCOCC4)CC3)nc12
InChIInChI=1S/C18H23ClN4O2S/c1-13-3-4-14(19)16-15(13)20-17(26-16)21-5-2-6-22(8-7-21)18(24)23-9-11-25-12-10-23/h3-4H,2,5-12H2,1H3
InChIKeyXGJFEIZZPCOMGK-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.22
Rot. Bonds1

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

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone (PubChem CID 25267807) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
PubChem CID25267807
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(Cl)c2sc(N3CCCN(C(=O)N4CCOCC4)CC3)nc12
InChIInChI=1S/C18H23ClN4O2S/c1-13-3-4-14(19)16-15(13)20-17(26-16)21-5-2-6-22(8-7-21)18(24)23-9-11-25-12-10-23/h3-4H,2,5-12H2,1H3
InChIKeyXGJFEIZZPCOMGK-UHFFFAOYSA-N
XLogP3.22
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41116812
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 25268149
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7540355
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 16879932
1,3-benzothiazol-2-yl-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 26843285
6-chloro-2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941765
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 43983326
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116848
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41116809
(2-chlorophenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539889
4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)morpholine;hydrochloride
CID 16849828
3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41116826

Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone (CID 25267807) is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone is Cc1ccc(Cl)c2sc(N3CCCN(C(=O)N4CCOCC4)CC3)nc12.
What is the InChIKey of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The InChIKey is XGJFEIZZPCOMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-13-3-4-14(19)16-15(13)20-17(26-16)21-5-2-6-22(8-7-21)18(24)23-9-11-25-12-10-23/h3-4H,2,5-12H2,1H3.
What are the key properties of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone has a molecular weight of 394.93 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25267807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).