[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol

C22H27N3O5 — CID 162518950

IUPAC[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol
SMILESCC(C)(O)c1cc(C2(C(O)O)CN=C(Nc3c4c(cc5c3CCC5)CCC4)O2)no1
InChIInChI=1S/C22H27N3O5/c1-21(2,28)17-10-16(25-30-17)22(19(26)27)11-23-20(29-22)24-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18/h9-10,19,26-28H,3-8,11H2,1-2H3,(H,23,24)
InChIKeySJEWCZZGPLSKOF-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.88
Rot. Bonds4

About [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol

[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol (PubChem CID 162518950) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol.

Molecular Properties

Compound Name[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol
PubChem CID162518950
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol
SMILESCC(C)(O)c1cc(C2(C(O)O)CN=C(Nc3c4c(cc5c3CCC5)CCC4)O2)no1
InChIInChI=1S/C22H27N3O5/c1-21(2,28)17-10-16(25-30-17)22(19(26)27)11-23-20(29-22)24-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18/h9-10,19,26-28H,3-8,11H2,1-2H3,(H,23,24)
InChIKeySJEWCZZGPLSKOF-UHFFFAOYSA-N
XLogP1.88
TPSA120.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol with MolForge

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Launch Full Analysis

Related Compounds

2-[[7-fluoro-5-[(3E,6Z)-6-(1-methoxyethylimino)hexa-1,3-dien-3-yl]-2,3-dihydro-1H-inden-4-yl]amino]-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
CID 168951158
ethyl 5-(1,2-oxazol-3-yl)-2-[[8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-4H-1,3-oxazole-5-carboxylate
CID 168951161
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
CID 162518947
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(5-propan-2-yl-1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylate
CID 162518969
propyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
CID 162518970
propan-2-yl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
CID 162518972
butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
CID 162518975
ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate
CID 162518980
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
CID 162518982
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
CID 162519002
cyclopentyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
CID 162519011
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylic acid
CID 162519013

Frequently Asked Questions

What is the IUPAC name of [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol?
The IUPAC name of [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol (CID 162518950) is [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol.
What is the SMILES notation for [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol?
The canonical SMILES for [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol is CC(C)(O)c1cc(C2(C(O)O)CN=C(Nc3c4c(cc5c3CCC5)CCC4)O2)no1.
What is the InChIKey of [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol?
The InChIKey is SJEWCZZGPLSKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-21(2,28)17-10-16(25-30-17)22(19(26)27)11-23-20(29-22)24-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18/h9-10,19,26-28H,3-8,11H2,1-2H3,(H,23,24).
What are the key properties of [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol?
[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol has a molecular weight of 413.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]methanediol is sourced from PubChem (CID 162518950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).