3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide

C19H28N2O3S — CID 125159003

IUPAC3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
SMILESCN(CCC(=O)NCc1ccc2c(c1)CCCC2)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N2O3S/c1-21(18-9-11-25(23,24)14-18)10-8-19(22)20-13-15-6-7-16-4-2-3-5-17(16)12-15/h6-7,12,18H,2-5,8-11,13-14H2,1H3,(H,20,22)/t18-/m0/s1
InChIKeyXOGNJWXEPZTGGZ-SFHVURJKSA-N
MW364.51 g/mol
LogP1.69
Rot. Bonds6

About 3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide

3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide (PubChem CID 125159003) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
PubChem CID125159003
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
SMILESCN(CCC(=O)NCc1ccc2c(c1)CCCC2)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N2O3S/c1-21(18-9-11-25(23,24)14-18)10-8-19(22)20-13-15-6-7-16-4-2-3-5-17(16)12-15/h6-7,12,18H,2-5,8-11,13-14H2,1H3,(H,20,22)/t18-/m0/s1
InChIKeyXOGNJWXEPZTGGZ-SFHVURJKSA-N
XLogP1.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 118769892
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide
CID 91830339
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 109019775
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113121597
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]propanamide
CID 91833718
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propanamide
CID 91839671
2-(2,3-dihydro-1H-inden-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 110767302
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 110673907
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide
CID 77083004

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide?
The IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide (CID 125159003) is 3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide is CN(CCC(=O)NCc1ccc2c(c1)CCCC2)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide?
The InChIKey is XOGNJWXEPZTGGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-21(18-9-11-25(23,24)14-18)10-8-19(22)20-13-15-6-7-16-4-2-3-5-17(16)12-15/h6-7,12,18H,2-5,8-11,13-14H2,1H3,(H,20,22)/t18-/m0/s1.
What are the key properties of 3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide?
3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide has a molecular weight of 364.51 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide is sourced from PubChem (CID 125159003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).