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

C29H32N4O3S — CID 53232543

IUPAC5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]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)N3CCC[C@H](O)C3)s2)cc1C#N
InChIInChI=1S/C29H32N4O3S/c1-18(2)36-26-11-8-19(13-20(26)14-30)29-32-15-27(37-29)24-7-3-6-23-22(24)9-10-25(23)31-16-28(35)33-12-4-5-21(34)17-33/h3,6-8,11,13,15,18,21,25,31,34H,4-5,9-10,12,16-17H2,1-2H3/t21-,25-/m0/s1
InChIKeyKGWJFZXVTLPRPG-OFVILXPXSA-N
MW516.67 g/mol
LogP4.70
Rot. Bonds7

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

5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 53232543) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]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-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID53232543
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]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)N3CCC[C@H](O)C3)s2)cc1C#N
InChIInChI=1S/C29H32N4O3S/c1-18(2)36-26-11-8-19(13-20(26)14-30)29-32-15-27(37-29)24-7-3-6-23-22(24)9-10-25(23)31-16-28(35)33-12-4-5-21(34)17-33/h3,6-8,11,13,15,18,21,25,31,34H,4-5,9-10,12,16-17H2,1-2H3/t21-,25-/m0/s1
InChIKeyKGWJFZXVTLPRPG-OFVILXPXSA-N
XLogP4.70
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]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-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]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-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 53232543) is 5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]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-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]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-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]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)N3CCC[C@H](O)C3)s2)cc1C#N.
What is the InChIKey of 5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is KGWJFZXVTLPRPG-OFVILXPXSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-18(2)36-26-11-8-19(13-20(26)14-30)29-32-15-27(37-29)24-7-3-6-23-22(24)9-10-25(23)31-16-28(35)33-12-4-5-21(34)17-33/h3,6-8,11,13,15,18,21,25,31,34H,4-5,9-10,12,16-17H2,1-2H3/t21-,25-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 516.67 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 53232543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).