(3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one

C31H30N2O2S — CID 44817867

IUPAC(3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one
SMILESC[C@H](c1ccccc1)N1CCC(=O)[C@@]2(C1)ON(c1ccccc1)[C@H](c1ccccc1)[C@@H]2c1cccs1
InChIInChI=1S/C31H30N2O2S/c1-23(24-12-5-2-6-13-24)32-20-19-28(34)31(22-32)29(27-18-11-21-36-27)30(25-14-7-3-8-15-25)33(35-31)26-16-9-4-10-17-26/h2-18,21,23,29-30H,19-20,22H2,1H3/t23-,29+,30-,31-/m1/s1
InChIKeyNIHUXOYPODONJS-ZOWIWMISSA-N
MW494.66 g/mol
LogP6.80
Rot. Bonds5

About (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one

(3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one (PubChem CID 44817867) has the molecular formula C31H30N2O2S and a molecular weight of 494.66 g/mol. Its IUPAC name is (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one
PubChem CID44817867
Molecular FormulaC31H30N2O2S
Molecular Weight494.66 g/mol
Exact Mass494.20
IUPAC Name(3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one
SMILESC[C@H](c1ccccc1)N1CCC(=O)[C@@]2(C1)ON(c1ccccc1)[C@H](c1ccccc1)[C@@H]2c1cccs1
InChIInChI=1S/C31H30N2O2S/c1-23(24-12-5-2-6-13-24)32-20-19-28(34)31(22-32)29(27-18-11-21-36-27)30(25-14-7-3-8-15-25)33(35-31)26-16-9-4-10-17-26/h2-18,21,23,29-30H,19-20,22H2,1H3/t23-,29+,30-,31-/m1/s1
InChIKeyNIHUXOYPODONJS-ZOWIWMISSA-N
XLogP6.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one?
The IUPAC name of (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one (CID 44817867) is (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one is C[C@H](c1ccccc1)N1CCC(=O)[C@@]2(C1)ON(c1ccccc1)[C@H](c1ccccc1)[C@@H]2c1cccs1.
What is the InChIKey of (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one?
The InChIKey is NIHUXOYPODONJS-ZOWIWMISSA-N. The full InChI is InChI=1S/C31H30N2O2S/c1-23(24-12-5-2-6-13-24)32-20-19-28(34)31(22-32)29(27-18-11-21-36-27)30(25-14-7-3-8-15-25)33(35-31)26-16-9-4-10-17-26/h2-18,21,23,29-30H,19-20,22H2,1H3/t23-,29+,30-,31-/m1/s1.
What are the key properties of (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one?
(3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one has a molecular weight of 494.66 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 44817867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).