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

C19H29N3O3S — CID 119519782

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
SMILESCC(N)C1CCN(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)CC1
InChIInChI=1S/C19H29N3O3S/c1-15(20)17-5-7-22(8-6-17)19(23)18-4-2-3-16(13-18)14-21-9-11-26(24,25)12-10-21/h2-4,13,15,17H,5-12,14,20H2,1H3
InChIKeyPTTYKMYXJMHHRR-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.12
Rot. Bonds4

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

[4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone (PubChem CID 119519782) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
PubChem CID119519782
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
SMILESCC(N)C1CCN(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)CC1
InChIInChI=1S/C19H29N3O3S/c1-15(20)17-5-7-22(8-6-17)19(23)18-4-2-3-16(13-18)14-21-9-11-26(24,25)12-10-21/h2-4,13,15,17H,5-12,14,20H2,1H3
InChIKeyPTTYKMYXJMHHRR-UHFFFAOYSA-N
XLogP1.12
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 119380499
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]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119516982
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 120805317
[4-(aminomethyl)piperidin-1-yl]-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119423563
[4-(1-aminoethyl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 119520117
(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-methylbenzamide
CID 119520999
[3-(aminomethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 102978293
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 119518490
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone
CID 119517657

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone (CID 119519782) is [4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone is CC(N)C1CCN(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
The InChIKey is PTTYKMYXJMHHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-15(20)17-5-7-22(8-6-17)19(23)18-4-2-3-16(13-18)14-21-9-11-26(24,25)12-10-21/h2-4,13,15,17H,5-12,14,20H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone has a molecular weight of 379.53 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone is sourced from PubChem (CID 119519782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).