azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone

C18H24N4O3S2 — CID 20853463

IUPACazepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCCCC1
InChIInChI=1S/C18H24N4O3S2/c23-18(21-10-3-1-2-4-11-21)14-8-12-22(13-9-14)27(24,25)16-7-5-6-15-17(16)20-26-19-15/h5-7,14H,1-4,8-13H2
InChIKeyZZCDVRYRIYSTMO-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.49
Rot. Bonds3

About azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone

azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone (PubChem CID 20853463) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
PubChem CID20853463
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Nameazepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCCCC1
InChIInChI=1S/C18H24N4O3S2/c23-18(21-10-3-1-2-4-11-21)14-8-12-22(13-9-14)27(24,25)16-7-5-6-15-17(16)20-26-19-15/h5-7,14H,1-4,8-13H2
InChIKeyZZCDVRYRIYSTMO-UHFFFAOYSA-N
XLogP2.49
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 42569353
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 20853465
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 20853462
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
CID 96542131
N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 20853494
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 15994845
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N,N-bis(2-methylpropyl)piperidine-4-carboxamide
CID 5322968

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone (CID 20853463) is azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone?
The InChIKey is ZZCDVRYRIYSTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c23-18(21-10-3-1-2-4-11-21)14-8-12-22(13-9-14)27(24,25)16-7-5-6-15-17(16)20-26-19-15/h5-7,14H,1-4,8-13H2.
What are the key properties of azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone?
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone has a molecular weight of 408.55 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 20853463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).