(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone

C17H25N3O3S — CID 119380499

IUPAC(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
SMILESNC1CCCN(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)C1
InChIInChI=1S/C17H25N3O3S/c18-16-5-2-6-20(13-16)17(21)15-4-1-3-14(11-15)12-19-7-9-24(22,23)10-8-19/h1,3-4,11,16H,2,5-10,12-13,18H2
InChIKeyUMZVKXLWRKAPKU-UHFFFAOYSA-N
MW351.47 g/mol
LogP0.48
Rot. Bonds3

About (3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone

(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone (PubChem CID 119380499) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
PubChem CID119380499
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
SMILESNC1CCCN(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)C1
InChIInChI=1S/C17H25N3O3S/c18-16-5-2-6-20(13-16)17(21)15-4-1-3-14(11-15)12-19-7-9-24(22,23)10-8-19/h1,3-4,11,16H,2,5-10,12-13,18H2
InChIKeyUMZVKXLWRKAPKU-UHFFFAOYSA-N
XLogP0.48
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(hydroxymethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 110904757
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 119638178
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 119519782
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119486463
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119486462
(3-hydroxypiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 111536594
(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119398103
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 120805317
(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107023968
methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone (CID 119380499) is (3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone is NC1CCCN(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
The InChIKey is UMZVKXLWRKAPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c18-16-5-2-6-20(13-16)17(21)15-4-1-3-14(11-15)12-19-7-9-24(22,23)10-8-19/h1,3-4,11,16H,2,5-10,12-13,18H2.
What are the key properties of (3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone has a molecular weight of 351.47 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone is sourced from PubChem (CID 119380499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).