N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide

C14H24N4O3S — CID 95759572

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide
SMILESC[C@H](NCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[C@H](C)n1cccn1
InChIInChI=1S/C14H24N4O3S/c1-11(12(2)18-7-4-6-16-18)15-9-14(19)17(3)13-5-8-22(20,21)10-13/h4,6-7,11-13,15H,5,8-10H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyAKOGZWGPZJVJDC-RWMBFGLXSA-N
MW328.44 g/mol
LogP0.07
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide (PubChem CID 95759572) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide
PubChem CID95759572
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide
SMILESC[C@H](NCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[C@H](C)n1cccn1
InChIInChI=1S/C14H24N4O3S/c1-11(12(2)18-7-4-6-16-18)15-9-14(19)17(3)13-5-8-22(20,21)10-13/h4,6-7,11-13,15H,5,8-10H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyAKOGZWGPZJVJDC-RWMBFGLXSA-N
XLogP0.07
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]propanamide
CID 95288925
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 60671834
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(pyridin-3-ylmethylamino)acetamide
CID 108999351
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)propanamide
CID 95280512
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]propanamide
CID 47412407
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60849550
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone
CID 98763975

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide (CID 95759572) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide is C[C@H](NCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[C@H](C)n1cccn1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide?
The InChIKey is AKOGZWGPZJVJDC-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-11(12(2)18-7-4-6-16-18)15-9-14(19)17(3)13-5-8-22(20,21)10-13/h4,6-7,11-13,15H,5,8-10H2,1-3H3/t11-,12-,13+/m0/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide has a molecular weight of 328.44 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide is sourced from PubChem (CID 95759572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).