5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

C27H29N3O2S — CID 53232431

IUPAC5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4NC3CCOCC3)s2)cc1C#N
InChIInChI=1S/C27H29N3O2S/c1-17(2)32-25-9-6-18(14-19(25)15-28)27-29-16-26(33-27)23-5-3-4-22-21(23)7-8-24(22)30-20-10-12-31-13-11-20/h3-6,9,14,16-17,20,24,30H,7-8,10-13H2,1-2H3
InChIKeyVKEOSRFJXPGAIX-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.89
Rot. Bonds6

About 5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 53232431) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID53232431
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4NC3CCOCC3)s2)cc1C#N
InChIInChI=1S/C27H29N3O2S/c1-17(2)32-25-9-6-18(14-19(25)15-28)27-29-16-26(33-27)23-5-3-4-22-21(23)7-8-24(22)30-20-10-12-31-13-11-20/h3-6,9,14,16-17,20,24,30H,7-8,10-13H2,1-2H3
InChIKeyVKEOSRFJXPGAIX-UHFFFAOYSA-N
XLogP5.89
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 53232431) is 5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4NC3CCOCC3)s2)cc1C#N.
What is the InChIKey of 5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is VKEOSRFJXPGAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-17(2)32-25-9-6-18(14-19(25)15-28)27-29-16-26(33-27)23-5-3-4-22-21(23)7-8-24(22)30-20-10-12-31-13-11-20/h3-6,9,14,16-17,20,24,30H,7-8,10-13H2,1-2H3.
What are the key properties of 5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 459.62 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(oxan-4-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 53232431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).