3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile

C22H21N3O2S — CID 67950168

IUPAC3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile
SMILESCC1OCC[C@H]2Oc3ccc(-c4cccc(C#N)c4)cc3[C@@]3(CSC(N)=N3)C12
InChIInChI=1S/C22H21N3O2S/c1-13-20-19(7-8-26-13)27-18-6-5-16(15-4-2-3-14(9-15)11-23)10-17(18)22(20)12-28-21(24)25-22/h2-6,9-10,13,19-20H,7-8,12H2,1H3,(H2,24,25)/t13?,19-,20?,22+/m1/s1
InChIKeyDEYPAPKYYQJQLU-CEPKABANSA-N
MW391.50 g/mol
LogP3.67
Rot. Bonds1

About 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile

3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile (PubChem CID 67950168) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile
PubChem CID67950168
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile
SMILESCC1OCC[C@H]2Oc3ccc(-c4cccc(C#N)c4)cc3[C@@]3(CSC(N)=N3)C12
InChIInChI=1S/C22H21N3O2S/c1-13-20-19(7-8-26-13)27-18-6-5-16(15-4-2-3-14(9-15)11-23)10-17(18)22(20)12-28-21(24)25-22/h2-6,9-10,13,19-20H,7-8,12H2,1H3,(H2,24,25)/t13?,19-,20?,22+/m1/s1
InChIKeyDEYPAPKYYQJQLU-CEPKABANSA-N
XLogP3.67
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile with MolForge

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Related Compounds

3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950223
(1R,4aR,10R,10aR)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67971826
(10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67950173
3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424713
3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424834
(4aS,10R)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 163739028
(4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67971881
3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424350
7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67971598
(4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67950041
(10aR)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67950213
(2S,4aS,9S,9aR)-2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67970940

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile?
The IUPAC name of 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile (CID 67950168) is 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile.
What is the SMILES notation for 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile?
The canonical SMILES for 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile is CC1OCC[C@H]2Oc3ccc(-c4cccc(C#N)c4)cc3[C@@]3(CSC(N)=N3)C12.
What is the InChIKey of 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile?
The InChIKey is DEYPAPKYYQJQLU-CEPKABANSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-13-20-19(7-8-26-13)27-18-6-5-16(15-4-2-3-14(9-15)11-23)10-17(18)22(20)12-28-21(24)25-22/h2-6,9-10,13,19-20H,7-8,12H2,1H3,(H2,24,25)/t13?,19-,20?,22+/m1/s1.
What are the key properties of 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile?
3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile has a molecular weight of 391.50 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile is sourced from PubChem (CID 67950168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).