1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide

C23H26N4O3S — CID 140566274

IUPAC1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
SMILESCS(=O)c1cc(-c2ccc(C[C@@H](C#N)N3CCCCC3C(N)=O)cc2)ccc1C(N)=O
InChIInChI=1S/C23H26N4O3S/c1-31(30)21-13-17(9-10-19(21)22(25)28)16-7-5-15(6-8-16)12-18(14-24)27-11-3-2-4-20(27)23(26)29/h5-10,13,18,20H,2-4,11-12H2,1H3,(H2,25,28)(H2,26,29)/t18-,20?,31?/m0/s1
InChIKeyMCQKSCJYMCYOSH-RKDPRELGSA-N
MW438.55 g/mol
LogP1.96
Rot. Bonds7

About 1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide

1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide (PubChem CID 140566274) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
PubChem CID140566274
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
SMILESCS(=O)c1cc(-c2ccc(C[C@@H](C#N)N3CCCCC3C(N)=O)cc2)ccc1C(N)=O
InChIInChI=1S/C23H26N4O3S/c1-31(30)21-13-17(9-10-19(21)22(25)28)16-7-5-15(6-8-16)12-18(14-24)27-11-3-2-4-20(27)23(26)29/h5-10,13,18,20H,2-4,11-12H2,1H3,(H2,25,28)(H2,26,29)/t18-,20?,31?/m0/s1
InChIKeyMCQKSCJYMCYOSH-RKDPRELGSA-N
XLogP1.96
TPSA130.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
The IUPAC name of 1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide (CID 140566274) is 1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
The canonical SMILES for 1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide is CS(=O)c1cc(-c2ccc(C[C@@H](C#N)N3CCCCC3C(N)=O)cc2)ccc1C(N)=O.
What is the InChIKey of 1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
The InChIKey is MCQKSCJYMCYOSH-RKDPRELGSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-31(30)21-13-17(9-10-19(21)22(25)28)16-7-5-15(6-8-16)12-18(14-24)27-11-3-2-4-20(27)23(26)29/h5-10,13,18,20H,2-4,11-12H2,1H3,(H2,25,28)(H2,26,29)/t18-,20?,31?/m0/s1.
What are the key properties of 1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide is sourced from PubChem (CID 140566274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).