3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide

C16H25N3O3S — CID 90650948

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide
SMILESCc1cccc(CCNC(=O)CCN(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H25N3O3S/c1-13-4-3-5-14(18-13)6-9-17-16(20)7-10-19(2)15-8-11-23(21,22)12-15/h3-5,15H,6-12H2,1-2H3,(H,17,20)
InChIKeyMKMSRFVYXDBCBY-UHFFFAOYSA-N
MW339.46 g/mol
LogP0.56
Rot. Bonds7

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide (PubChem CID 90650948) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide
PubChem CID90650948
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide
SMILESCc1cccc(CCNC(=O)CCN(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H25N3O3S/c1-13-4-3-5-14(18-13)6-9-17-16(20)7-10-19(2)15-8-11-23(21,22)12-15/h3-5,15H,6-12H2,1-2H3,(H,17,20)
InChIKeyMKMSRFVYXDBCBY-UHFFFAOYSA-N
XLogP0.56
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 43817865
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 91838163
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109026846
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
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide
CID 91830339
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026818
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 118769892
3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 125159003

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide (CID 90650948) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide is Cc1cccc(CCNC(=O)CCN(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide?
The InChIKey is MKMSRFVYXDBCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-13-4-3-5-14(18-13)6-9-17-16(20)7-10-19(2)15-8-11-23(21,22)12-15/h3-5,15H,6-12H2,1-2H3,(H,17,20).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide has a molecular weight of 339.46 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(6-methyl-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 90650948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).