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

C18H27N3O3S — CID 120805317

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
SMILESCC1(CN)CCN(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)C1
InChIInChI=1S/C18H27N3O3S/c1-18(13-19)5-6-21(14-18)17(22)16-4-2-3-15(11-16)12-20-7-9-25(23,24)10-8-20/h2-4,11H,5-10,12-14,19H2,1H3
InChIKeyHIVHFVMKSRUUCZ-UHFFFAOYSA-N
MW365.50 g/mol
LogP0.73
Rot. Bonds4

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

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone (PubChem CID 120805317) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
PubChem CID120805317
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
SMILESCC1(CN)CCN(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)C1
InChIInChI=1S/C18H27N3O3S/c1-18(13-19)5-6-21(14-18)17(22)16-4-2-3-15(11-16)12-20-7-9-25(23,24)10-8-20/h2-4,11H,5-10,12-14,19H2,1H3
InChIKeyHIVHFVMKSRUUCZ-UHFFFAOYSA-N
XLogP0.73
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 120809683
1-[[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 120804113
1-[[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride
CID 120804112
(3-aminopiperidin-1-yl)-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 119380499
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone
CID 119519782
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylbenzamide;hydrochloride
CID 120808264
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 120806066
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 120808403
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 119638178
[3-(aminomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63157358
N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 120807745
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-pyridin-4-yloxyphenyl)methanone
CID 120807953

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone (CID 120805317) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone is CC1(CN)CCN(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
The InChIKey is HIVHFVMKSRUUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-18(13-19)5-6-21(14-18)17(22)16-4-2-3-15(11-16)12-20-7-9-25(23,24)10-8-20/h2-4,11H,5-10,12-14,19H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone has a molecular weight of 365.50 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanone is sourced from PubChem (CID 120805317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).