N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

C13H22N4O3S2 — CID 125171057

IUPACN-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCN(C)c1nc(CNC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cs1
InChIInChI=1S/C13H22N4O3S2/c1-16(2)13-15-10(8-21-13)6-14-12(18)7-17(3)11-4-5-22(19,20)9-11/h8,11H,4-7,9H2,1-3H3,(H,14,18)/t11-/m0/s1
InChIKeyKXCGBHVYBXVQBF-NSHDSACASA-N
MW346.48 g/mol
LogP-0.06
Rot. Bonds6

About N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (PubChem CID 125171057) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
PubChem CID125171057
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC NameN-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCN(C)c1nc(CNC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cs1
InChIInChI=1S/C13H22N4O3S2/c1-16(2)13-15-10(8-21-13)6-14-12(18)7-17(3)11-4-5-22(19,20)9-11/h8,11H,4-7,9H2,1-3H3,(H,14,18)/t11-/m0/s1
InChIKeyKXCGBHVYBXVQBF-NSHDSACASA-N
XLogP-0.06
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 91838163
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)acetamide
CID 94055154
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-prop-2-ynylacetamide
CID 94187187
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 86830047
N-[(1,5-dimethylindazol-3-yl)methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 125176476
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 86991683
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51182965
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 125154915
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 51286450
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide
CID 118795526
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
CID 56871225

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The IUPAC name of N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (CID 125171057) is N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.
What is the SMILES notation for N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The canonical SMILES for N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is CN(C)c1nc(CNC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cs1.
What is the InChIKey of N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The InChIKey is KXCGBHVYBXVQBF-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-16(2)13-15-10(8-21-13)6-14-12(18)7-17(3)11-4-5-22(19,20)9-11/h8,11H,4-7,9H2,1-3H3,(H,14,18)/t11-/m0/s1.
What are the key properties of N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide has a molecular weight of 346.48 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is sourced from PubChem (CID 125171057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).