2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide

C19H28N6O3S — CID 51583989

IUPAC2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
SMILESCN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2CC(=O)Nc1nc2c(s1)C[C@H](C(C)(C)C)CC2
InChIInChI=1S/C19H28N6O3S/c1-19(2,3)10-6-7-11-12(8-10)29-16(20-11)21-13(26)9-25-15-14(22-17(25)27)23(4)18(28)24(15)5/h10,14-15H,6-9H2,1-5H3,(H,22,27)(H,20,21,26)/t10-,14+,15+/m1/s1
InChIKeyJJOACXRVRDWZMY-ONERCXAPSA-N
MW420.54 g/mol
LogP1.91
Rot. Bonds3

About 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide

2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51583989) has the molecular formula C19H28N6O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
PubChem CID51583989
Molecular FormulaC19H28N6O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC Name2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
SMILESCN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2CC(=O)Nc1nc2c(s1)C[C@H](C(C)(C)C)CC2
InChIInChI=1S/C19H28N6O3S/c1-19(2,3)10-6-7-11-12(8-10)29-16(20-11)21-13(26)9-25-15-14(22-17(25)27)23(4)18(28)24(15)5/h10,14-15H,6-9H2,1-5H3,(H,22,27)(H,20,21,26)/t10-,14+,15+/m1/s1
InChIKeyJJOACXRVRDWZMY-ONERCXAPSA-N
XLogP1.91
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide (CID 51583989) is 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide is CN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2CC(=O)Nc1nc2c(s1)C[C@H](C(C)(C)C)CC2.
What is the InChIKey of 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is JJOACXRVRDWZMY-ONERCXAPSA-N. The full InChI is InChI=1S/C19H28N6O3S/c1-19(2,3)10-6-7-11-12(8-10)29-16(20-11)21-13(26)9-25-15-14(22-17(25)27)23(4)18(28)24(15)5/h10,14-15H,6-9H2,1-5H3,(H,22,27)(H,20,21,26)/t10-,14+,15+/m1/s1.
What are the key properties of 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide?
2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 420.54 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51583989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).