2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide

C17H20N6O3S — CID 124828399

IUPAC2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)N[C@H]2[C@H]1N(C)C(=O)N2C)c1nc2ccccc2s1
InChIInChI=1S/C17H20N6O3S/c1-9(14-19-10-6-4-5-7-11(10)27-14)18-12(24)8-23-15-13(20-16(23)25)21(2)17(26)22(15)3/h4-7,9,13,15H,8H2,1-3H3,(H,18,24)(H,20,25)/t9-,13+,15-/m0/s1
InChIKeyMMYVZYFYHWYBNM-RJIBLYRGSA-N
MW388.45 g/mol
LogP1.15
Rot. Bonds4

About 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide

2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide (PubChem CID 124828399) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
PubChem CID124828399
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)N[C@H]2[C@H]1N(C)C(=O)N2C)c1nc2ccccc2s1
InChIInChI=1S/C17H20N6O3S/c1-9(14-19-10-6-4-5-7-11(10)27-14)18-12(24)8-23-15-13(20-16(23)25)21(2)17(26)22(15)3/h4-7,9,13,15H,8H2,1-3H3,(H,18,24)(H,20,25)/t9-,13+,15-/m0/s1
InChIKeyMMYVZYFYHWYBNM-RJIBLYRGSA-N
XLogP1.15
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide with MolForge

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Related Compounds

2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 51598785
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 46970910
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
2-[1-(1,3-benzothiazol-2-yl)ethylamino]oxyacetamide
CID 112672683
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86858144
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
2-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-N-pentan-3-ylacetamide
CID 30621769
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide (CID 124828399) is 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide is C[C@H](NC(=O)CN1C(=O)N[C@H]2[C@H]1N(C)C(=O)N2C)c1nc2ccccc2s1.
What is the InChIKey of 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide?
The InChIKey is MMYVZYFYHWYBNM-RJIBLYRGSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-9(14-19-10-6-4-5-7-11(10)27-14)18-12(24)8-23-15-13(20-16(23)25)21(2)17(26)22(15)3/h4-7,9,13,15H,8H2,1-3H3,(H,18,24)(H,20,25)/t9-,13+,15-/m0/s1.
What are the key properties of 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide?
2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide has a molecular weight of 388.45 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 124828399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).