2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

C13H20N4O3S — CID 125156790

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
SMILESCN(Cc1cnccn1)C(=O)CN(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N4O3S/c1-16(12-3-6-21(19,20)10-12)9-13(18)17(2)8-11-7-14-4-5-15-11/h4-5,7,12H,3,6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyOJFIWUPMZYELRK-LBPRGKRZSA-N
MW312.39 g/mol
LogP-0.45
Rot. Bonds5

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide (PubChem CID 125156790) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
PubChem CID125156790
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
SMILESCN(Cc1cnccn1)C(=O)CN(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N4O3S/c1-16(12-3-6-21(19,20)10-12)9-13(18)17(2)8-11-7-14-4-5-15-11/h4-5,7,12H,3,6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyOJFIWUPMZYELRK-LBPRGKRZSA-N
XLogP-0.45
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(furan-3-ylmethyl)-N-methylacetamide
CID 125179712
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 125180022
2-[(1,1-dioxothiolan-3-yl)-(1-pyrazin-2-ylethyl)amino]acetic acid
CID 65059154
(3S)-N-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
CID 99939311
N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide
CID 43648422
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7702711
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 102974194
N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 47131087
N-methyl-3-piperidin-4-yl-N-(pyrazin-2-ylmethyl)butanamide;dihydrochloride
CID 119867890
2-(2-bromophenoxy)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
CID 84594812
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide
CID 87013763

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide (CID 125156790) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide is CN(Cc1cnccn1)C(=O)CN(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide?
The InChIKey is OJFIWUPMZYELRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-16(12-3-6-21(19,20)10-12)9-13(18)17(2)8-11-7-14-4-5-15-11/h4-5,7,12H,3,6,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide?
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide has a molecular weight of 312.39 g/mol, XLogP of -0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide is sourced from PubChem (CID 125156790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).