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

C27H30N6O2S — CID 4665209

IUPAC[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCN(c2nc3ccccc3s2)CC1)N1CCCN(Cc2noc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H30N6O2S/c34-26(21-11-15-33(16-12-21)27-28-22-9-4-5-10-23(22)36-27)32-14-6-13-31(17-18-32)19-24-29-25(35-30-24)20-7-2-1-3-8-20/h1-5,7-10,21H,6,11-19H2
InChIKeyVZFNTEZBCPVPFQ-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.30
Rot. Bonds5

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

[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 4665209) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID4665209
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCN(c2nc3ccccc3s2)CC1)N1CCCN(Cc2noc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H30N6O2S/c34-26(21-11-15-33(16-12-21)27-28-22-9-4-5-10-23(22)36-27)32-14-6-13-31(17-18-32)19-24-29-25(35-30-24)20-7-2-1-3-8-20/h1-5,7-10,21H,6,11-19H2
InChIKeyVZFNTEZBCPVPFQ-UHFFFAOYSA-N
XLogP4.30
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 133481699
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63032406
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
cyclobutyl-[4-[(5-naphthalen-1-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 42692005
2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 134714056
(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061262
1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 102561478
(2R)-1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370865
(4-benzylpiperazin-1-yl)-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 20883791
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 86884571

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 4665209) is [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is O=C(C1CCN(c2nc3ccccc3s2)CC1)N1CCCN(Cc2noc(-c3ccccc3)n2)CC1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is VZFNTEZBCPVPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c34-26(21-11-15-33(16-12-21)27-28-22-9-4-5-10-23(22)36-27)32-14-6-13-31(17-18-32)19-24-29-25(35-30-24)20-7-2-1-3-8-20/h1-5,7-10,21H,6,11-19H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 502.64 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 4665209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).