2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide

C15H28N2O2S2 — CID 142109686

IUPAC2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide
SMILESCCCC(NC(=O)C(CC1(C)SCCCS1)NC)C(C)=O
InChIInChI=1S/C15H28N2O2S2/c1-5-7-12(11(2)18)17-14(19)13(16-4)10-15(3)20-8-6-9-21-15/h12-13,16H,5-10H2,1-4H3,(H,17,19)
InChIKeyJHZXWABPTLFJKX-UHFFFAOYSA-N
MW332.54 g/mol
LogP2.42
Rot. Bonds8

About 2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide

2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide (PubChem CID 142109686) has the molecular formula C15H28N2O2S2 and a molecular weight of 332.54 g/mol. Its IUPAC name is 2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide.

Molecular Properties

Compound Name2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide
PubChem CID142109686
Molecular FormulaC15H28N2O2S2
Molecular Weight332.54 g/mol
Exact Mass332.16
IUPAC Name2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide
SMILESCCCC(NC(=O)C(CC1(C)SCCCS1)NC)C(C)=O
InChIInChI=1S/C15H28N2O2S2/c1-5-7-12(11(2)18)17-14(19)13(16-4)10-15(3)20-8-6-9-21-15/h12-13,16H,5-10H2,1-4H3,(H,17,19)
InChIKeyJHZXWABPTLFJKX-UHFFFAOYSA-N
XLogP2.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 59124121
CID 59124121
(2R)-2-(methylamino)pentanoic acid
CID 15677248
(2R)-2-amino-3-methyl-N-[(3S)-2-oxohexan-3-yl]butanamide
CID 59277979
dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate
CID 71343566
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylthiolane-2-carboxamide
CID 81452680
(2S)-N-methyl-2-(methylamino)pentanamide
CID 143782023
(2R)-2-[2-(methylamino)propanoylamino]pentanoic acid
CID 107564986
2-methyl-1-(2-methylthiolan-2-yl)pentan-1-one
CID 81451959
(2R)-2-[(1-methylcyclopropanecarbonyl)amino]pentanoic acid
CID 165451319
(2S)-2-(methylamino)-N-[(2S,5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-1,6-dioxo-1,6-dipyrrolidin-1-ylhexan-2-yl]pentanamide
CID 71159117
2-[(2-methyloxolan-2-yl)methylamino]pentanoic acid
CID 83040810
(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane
CID 169240700

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide?
The IUPAC name of 2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide (CID 142109686) is 2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide.
What is the SMILES notation for 2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide?
The canonical SMILES for 2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide is CCCC(NC(=O)C(CC1(C)SCCCS1)NC)C(C)=O.
What is the InChIKey of 2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide?
The InChIKey is JHZXWABPTLFJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S2/c1-5-7-12(11(2)18)17-14(19)13(16-4)10-15(3)20-8-6-9-21-15/h12-13,16H,5-10H2,1-4H3,(H,17,19).
What are the key properties of 2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide?
2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide has a molecular weight of 332.54 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(2-methyl-1,3-dithian-2-yl)-N-(2-oxohexan-3-yl)propanamide is sourced from PubChem (CID 142109686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).