2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

C25H28N6O3S — CID 58424374

IUPAC2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cnc(-n5ccnc5)s4)cc32)N=C1N
InChIInChI=1S/C25H28N6O3S/c1-24(2)11-16(6-9-33-24)19-12-25(21(32)30(3)22(26)29-25)17-10-15(4-5-18(17)34-19)20-13-28-23(35-20)31-8-7-27-14-31/h4-5,7-8,10,13-14,16,19H,6,9,11-12H2,1-3H3,(H2,26,29)
InChIKeyLFVXMDXQZPRCFC-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.33
Rot. Bonds3

About 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (PubChem CID 58424374) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
PubChem CID58424374
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cnc(-n5ccnc5)s4)cc32)N=C1N
InChIInChI=1S/C25H28N6O3S/c1-24(2)11-16(6-9-33-24)19-12-25(21(32)30(3)22(26)29-25)17-10-15(4-5-18(17)34-19)20-13-28-23(35-20)31-8-7-27-14-31/h4-5,7-8,10,13-14,16,19H,6,9,11-12H2,1-3H3,(H2,26,29)
InChIKeyLFVXMDXQZPRCFC-UHFFFAOYSA-N
XLogP3.33
TPSA107.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (CID 58424374) is 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is CN1C(=O)C2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cnc(-n5ccnc5)s4)cc32)N=C1N.
What is the InChIKey of 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The InChIKey is LFVXMDXQZPRCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-24(2)11-16(6-9-33-24)19-12-25(21(32)30(3)22(26)29-25)17-10-15(4-5-18(17)34-19)20-13-28-23(35-20)31-8-7-27-14-31/h4-5,7-8,10,13-14,16,19H,6,9,11-12H2,1-3H3,(H2,26,29).
What are the key properties of 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one has a molecular weight of 492.61 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 58424374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).