5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine

C19H25N3O2S — CID 99942006

IUPAC5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C19H25N3O2S/c1-21(2)19-9-8-17(12-20-19)14-22(13-16-6-4-3-5-7-16)18-10-11-25(23,24)15-18/h3-9,12,18H,10-11,13-15H2,1-2H3/t18-/m0/s1
InChIKeyALRSWBQRHRBIDP-SFHVURJKSA-N
MW359.50 g/mol
LogP2.34
Rot. Bonds6

About 5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine

5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine (PubChem CID 99942006) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine
PubChem CID99942006
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C19H25N3O2S/c1-21(2)19-9-8-17(12-20-19)14-22(13-16-6-4-3-5-7-16)18-10-11-25(23,24)15-18/h3-9,12,18H,10-11,13-15H2,1-2H3/t18-/m0/s1
InChIKeyALRSWBQRHRBIDP-SFHVURJKSA-N
XLogP2.34
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 125179031
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109156279
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(methylaminomethyl)pyridin-2-amine
CID 62284182
(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
CID 35032438
(3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 99935508
(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 94458530
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
5-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109189235
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-[(2-methylpropylamino)methyl]pyridin-2-amine
CID 62281754
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine (CID 99942006) is 5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine is CN(C)c1ccc(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine?
The InChIKey is ALRSWBQRHRBIDP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-21(2)19-9-8-17(12-20-19)14-22(13-16-6-4-3-5-7-16)18-10-11-25(23,24)15-18/h3-9,12,18H,10-11,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine?
5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine has a molecular weight of 359.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 99942006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).