2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane

C16H25N3O3S — CID 131926649

IUPAC2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane
SMILESO=S(=O)(c1cccnc1)N1CCCOC(CN2CCCCC2)C1
InChIInChI=1S/C16H25N3O3S/c20-23(21,16-6-4-7-17-12-16)19-10-5-11-22-15(14-19)13-18-8-2-1-3-9-18/h4,6-7,12,15H,1-3,5,8-11,13-14H2
InChIKeyHHZPNTCTVAUMGP-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.35
Rot. Bonds4

About 2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane

2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane (PubChem CID 131926649) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane
PubChem CID131926649
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane
SMILESO=S(=O)(c1cccnc1)N1CCCOC(CN2CCCCC2)C1
InChIInChI=1S/C16H25N3O3S/c20-23(21,16-6-4-7-17-12-16)19-10-5-11-22-15(14-19)13-18-8-2-1-3-9-18/h4,6-7,12,15H,1-3,5,8-11,13-14H2
InChIKeyHHZPNTCTVAUMGP-UHFFFAOYSA-N
XLogP1.35
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
CID 56899858
(2S)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
CID 95725086
(2R)-N-benzyl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-sulfonamide
CID 95725085
4-[2-[(2S)-4-pyridin-3-ylsulfonylmorpholin-2-yl]ethyl]pyridin-2-amine
CID 124945564
1-pyridin-3-ylsulfonylpiperidin-3-amine;dihydrochloride
CID 165437566
(1-pyridin-3-ylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119968968
(5S,6S)-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110159618
N'-(oxolan-2-ylmethyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 71786370
3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine
CID 24706355
(3R)-N-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 95828955
N-(2-aminoethyl)-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 63253265
N-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63879976

Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane?
The IUPAC name of 2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane (CID 131926649) is 2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane?
The canonical SMILES for 2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane is O=S(=O)(c1cccnc1)N1CCCOC(CN2CCCCC2)C1.
What is the InChIKey of 2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane?
The InChIKey is HHZPNTCTVAUMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c20-23(21,16-6-4-7-17-12-16)19-10-5-11-22-15(14-19)13-18-8-2-1-3-9-18/h4,6-7,12,15H,1-3,5,8-11,13-14H2.
What are the key properties of 2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane?
2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane has a molecular weight of 339.46 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)-4-pyridin-3-ylsulfonyl-1,4-oxazepane is sourced from PubChem (CID 131926649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).