5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

C28H30N4O2S — CID 53233093

IUPAC5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCCC3)s2)cc1C#N
InChIInChI=1S/C28H30N4O2S/c1-18(2)34-25-11-8-19(14-20(25)15-29)28-31-16-26(35-28)23-7-5-6-22-21(23)9-10-24(22)30-17-27(33)32-12-3-4-13-32/h5-8,11,14,16,18,24,30H,3-4,9-10,12-13,17H2,1-2H3/t24-/m0/s1
InChIKeyFFUBFQCTDBXZMZ-DEOSSOPVSA-N
MW486.64 g/mol
LogP5.34
Rot. Bonds7

About 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 53233093) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID53233093
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCCC3)s2)cc1C#N
InChIInChI=1S/C28H30N4O2S/c1-18(2)34-25-11-8-19(14-20(25)15-29)28-31-16-26(35-28)23-7-5-6-22-21(23)9-10-24(22)30-17-27(33)32-12-3-4-13-32/h5-8,11,14,16,18,24,30H,3-4,9-10,12-13,17H2,1-2H3/t24-/m0/s1
InChIKeyFFUBFQCTDBXZMZ-DEOSSOPVSA-N
XLogP5.34
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 53233093) is 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCCC3)s2)cc1C#N.
What is the InChIKey of 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is FFUBFQCTDBXZMZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-18(2)34-25-11-8-19(14-20(25)15-29)28-31-16-26(35-28)23-7-5-6-22-21(23)9-10-24(22)30-17-27(33)32-12-3-4-13-32/h5-8,11,14,16,18,24,30H,3-4,9-10,12-13,17H2,1-2H3/t24-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 486.64 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 53233093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).