2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

C22H33N3O3S — CID 24946280

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
InChIKeyNCDZABJPWMBMIQ-INIZCTEOSA-N
MW419.59 g/mol
LogP4.34
Rot. Bonds8

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 24946280) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID24946280
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
InChIKeyNCDZABJPWMBMIQ-INIZCTEOSA-N
XLogP4.34
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 24946280) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is NCDZABJPWMBMIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 419.59 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 24946280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).