N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide

C32H37ClN2O2S — CID 57109050

IUPACN-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C[C@@H](CCC2S(=O)c3ccccc3C23CCNCC3)c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H37ClN2O2S/c1-22-18-23(2)20-26(19-22)31(36)35(3)21-25(24-8-11-27(33)12-9-24)10-13-30-32(14-16-34-17-15-32)28-6-4-5-7-29(28)38(30)37/h4-9,11-12,18-20,25,30,34H,10,13-17,21H2,1-3H3/t25-,30?,38?/m1/s1
InChIKeyNRKFVRIMZBSADI-BHROFPKFSA-N
MW549.18 g/mol
LogP6.40
Rot. Bonds7

About N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide

N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide (PubChem CID 57109050) has the molecular formula C32H37ClN2O2S and a molecular weight of 549.18 g/mol. Its IUPAC name is N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
PubChem CID57109050
Molecular FormulaC32H37ClN2O2S
Molecular Weight549.18 g/mol
Exact Mass548.23
IUPAC NameN-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C[C@@H](CCC2S(=O)c3ccccc3C23CCNCC3)c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H37ClN2O2S/c1-22-18-23(2)20-26(19-22)31(36)35(3)21-25(24-8-11-27(33)12-9-24)10-13-30-32(14-16-34-17-15-32)28-6-4-5-7-29(28)38(30)37/h4-9,11-12,18-20,25,30,34H,10,13-17,21H2,1-3H3/t25-,30?,38?/m1/s1
InChIKeyNRKFVRIMZBSADI-BHROFPKFSA-N
XLogP6.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.18
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide (CID 57109050) is N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)C[C@@H](CCC2S(=O)c3ccccc3C23CCNCC3)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide?
The InChIKey is NRKFVRIMZBSADI-BHROFPKFSA-N. The full InChI is InChI=1S/C32H37ClN2O2S/c1-22-18-23(2)20-26(19-22)31(36)35(3)21-25(24-8-11-27(33)12-9-24)10-13-30-32(14-16-34-17-15-32)28-6-4-5-7-29(28)38(30)37/h4-9,11-12,18-20,25,30,34H,10,13-17,21H2,1-3H3/t25-,30?,38?/m1/s1.
What are the key properties of N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide?
N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide has a molecular weight of 549.18 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 57109050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).