(2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide

C15H21N3O3S — CID 138055627

IUPAC(2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2ccc3c(c2)CNC3)CCS1(=O)=O
InChIInChI=1S/C15H21N3O3S/c1-11-10-18(4-5-22(11,20)21)15(19)17-7-12-2-3-13-8-16-9-14(13)6-12/h2-3,6,11,16H,4-5,7-10H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyVURGDNYERQCOBD-NSHDSACASA-N
MW323.42 g/mol
LogP0.62
Rot. Bonds2

About (2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide

(2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 138055627) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID138055627
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2ccc3c(c2)CNC3)CCS1(=O)=O
InChIInChI=1S/C15H21N3O3S/c1-11-10-18(4-5-22(11,20)21)15(19)17-7-12-2-3-13-8-16-9-14(13)6-12/h2-3,6,11,16H,4-5,7-10H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyVURGDNYERQCOBD-NSHDSACASA-N
XLogP0.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-methylsulfonylbutan-2-yl)urea
CID 71969170
9-methyl-2,2-dioxo-3-(2-phenylethyl)-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156911
3-(2-methylpropyl)-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156890
3-butyl-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156891
3-octyl-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156893
9-methyl-3-(2-methylpropyl)-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156906
3-butyl-9-methyl-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156907
3-cyclopentyl-9-methyl-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156908
9-methyl-3-octyl-2,2-dioxo-6,10b-dihydro-1H-[1,2,4]thiadiazino[5,4-a]isoindol-4-one
CID 60156909
3-Butyl-9-methyl-1,4,6,10b-tetrahydro-[1,2,4]thiadiazino[5,4-a]isoindole 2,2-dioxide
CID 60156937
3-Cyclopentyl-9-methyl-1,4,6,10b-tetrahydro-[1,2,4]thiadiazino[5,4-a]isoindole 2,2-dioxide
CID 60156938
N-(1,1-dioxothiolan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 45800240

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 138055627) is (2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide is C[C@H]1CN(C(=O)NCc2ccc3c(c2)CNC3)CCS1(=O)=O.
What is the InChIKey of (2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is VURGDNYERQCOBD-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-11-10-18(4-5-22(11,20)21)15(19)17-7-12-2-3-13-8-16-9-14(13)6-12/h2-3,6,11,16H,4-5,7-10H2,1H3,(H,17,19)/t11-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide?
(2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 138055627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).