1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid

C21H33N3O3S — CID 58000857

IUPAC1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCCSc1nc(N2CCC(C(=O)O)CC2)ccc1C(=O)NC(CC)CCC
InChIInChI=1S/C21H33N3O3S/c1-4-7-16(6-3)22-19(25)17-8-9-18(23-20(17)28-14-5-2)24-12-10-15(11-13-24)21(26)27/h8-9,15-16H,4-7,10-14H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyLBLVDBMTWFYQCD-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.19
Rot. Bonds10

About 1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 58000857) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID58000857
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCCSc1nc(N2CCC(C(=O)O)CC2)ccc1C(=O)NC(CC)CCC
InChIInChI=1S/C21H33N3O3S/c1-4-7-16(6-3)22-19(25)17-8-9-18(23-20(17)28-14-5-2)24-12-10-15(11-13-24)21(26)27/h8-9,15-16H,4-7,10-14H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyLBLVDBMTWFYQCD-UHFFFAOYSA-N
XLogP4.19
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid (CID 58000857) is 1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid is CCCSc1nc(N2CCC(C(=O)O)CC2)ccc1C(=O)NC(CC)CCC.
What is the InChIKey of 1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is LBLVDBMTWFYQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-4-7-16(6-3)22-19(25)17-8-9-18(23-20(17)28-14-5-2)24-12-10-15(11-13-24)21(26)27/h8-9,15-16H,4-7,10-14H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 407.58 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58000857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).