1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

C17H19N5O2S — CID 134699967

IUPAC1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1noc(CN2CCCN(C(=O)c3ccc4ncsc4c3)CC2)n1
InChIInChI=1S/C17H19N5O2S/c1-12-19-16(24-20-12)10-21-5-2-6-22(8-7-21)17(23)13-3-4-14-15(9-13)25-11-18-14/h3-4,9,11H,2,5-8,10H2,1H3
InChIKeyKVFODRZMAXXUBA-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.34
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 134699967) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID134699967
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1noc(CN2CCCN(C(=O)c3ccc4ncsc4c3)CC2)n1
InChIInChI=1S/C17H19N5O2S/c1-12-19-16(24-20-12)10-21-5-2-6-22(8-7-21)17(23)13-3-4-14-15(9-13)25-11-18-14/h3-4,9,11H,2,5-8,10H2,1H3
InChIKeyKVFODRZMAXXUBA-UHFFFAOYSA-N
XLogP2.34
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 135100239
1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134704458
furan-3-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 34955899
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 18147223
(3-methoxy-4-phenylmethoxyphenyl)-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 86878712
1,3-benzothiazol-6-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538890
1,3-benzothiazol-6-yl-[(3R)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99992556
1,3-benzothiazol-6-yl-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910797
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333254
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 134699967) is 1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1noc(CN2CCCN(C(=O)c3ccc4ncsc4c3)CC2)n1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KVFODRZMAXXUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-12-19-16(24-20-12)10-21-5-2-6-22(8-7-21)17(23)13-3-4-14-15(9-13)25-11-18-14/h3-4,9,11H,2,5-8,10H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 357.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134699967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).