(2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide

C28H28Cl2N2OS — CID 58913262

IUPAC(2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide
SMILESO=C(NCc1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)c1ccsc1
InChIInChI=1S/C28H28Cl2N2OS/c29-23-15-20(16-24(30)17-23)18-31-27(33)25(22-7-14-34-19-22)6-11-32-12-9-28(10-13-32)8-5-21-3-1-2-4-26(21)28/h1-5,7-8,14-17,19,25H,6,9-13,18H2,(H,31,33)/t25-/m0/s1
InChIKeyFKJJQLWACADWPN-VWLOTQADSA-N
MW511.52 g/mol
LogP6.91
Rot. Bonds7

About (2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide

(2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide (PubChem CID 58913262) has the molecular formula C28H28Cl2N2OS and a molecular weight of 511.52 g/mol. Its IUPAC name is (2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide
PubChem CID58913262
Molecular FormulaC28H28Cl2N2OS
Molecular Weight511.52 g/mol
Exact Mass510.13
IUPAC Name(2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide
SMILESO=C(NCc1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)c1ccsc1
InChIInChI=1S/C28H28Cl2N2OS/c29-23-15-20(16-24(30)17-23)18-31-27(33)25(22-7-14-34-19-22)6-11-32-12-9-28(10-13-32)8-5-21-3-1-2-4-26(21)28/h1-5,7-8,14-17,19,25H,6,9-13,18H2,(H,31,33)/t25-/m0/s1
InChIKeyFKJJQLWACADWPN-VWLOTQADSA-N
XLogP6.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide?
The IUPAC name of (2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide (CID 58913262) is (2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide.
What is the SMILES notation for (2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide?
The canonical SMILES for (2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide is O=C(NCc1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)c1ccsc1.
What is the InChIKey of (2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide?
The InChIKey is FKJJQLWACADWPN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28Cl2N2OS/c29-23-15-20(16-24(30)17-23)18-31-27(33)25(22-7-14-34-19-22)6-11-32-12-9-28(10-13-32)8-5-21-3-1-2-4-26(21)28/h1-5,7-8,14-17,19,25H,6,9-13,18H2,(H,31,33)/t25-/m0/s1.
What are the key properties of (2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide?
(2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide has a molecular weight of 511.52 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide is sourced from PubChem (CID 58913262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).