4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid

C19H22ClN3O4S — CID 137373249

IUPAC4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid
SMILESCOc1ccc(C(CC2CCN(C(=O)O)CC2)NC(=O)c2ccc(Cl)s2)cn1
InChIInChI=1S/C19H22ClN3O4S/c1-27-17-5-2-13(11-21-17)14(22-18(24)15-3-4-16(20)28-15)10-12-6-8-23(9-7-12)19(25)26/h2-5,11-12,14H,6-10H2,1H3,(H,22,24)(H,25,26)
InChIKeyXNKAVHROHMZCDX-UHFFFAOYSA-N
MW423.92 g/mol
LogP4.06
Rot. Bonds6

About 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid

4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid (PubChem CID 137373249) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid
PubChem CID137373249
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Name4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid
SMILESCOc1ccc(C(CC2CCN(C(=O)O)CC2)NC(=O)c2ccc(Cl)s2)cn1
InChIInChI=1S/C19H22ClN3O4S/c1-27-17-5-2-13(11-21-17)14(22-18(24)15-3-4-16(20)28-15)10-12-6-8-23(9-7-12)19(25)26/h2-5,11-12,14H,6-10H2,1H3,(H,22,24)(H,25,26)
InChIKeyXNKAVHROHMZCDX-UHFFFAOYSA-N
XLogP4.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid (CID 137373249) is 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid is COc1ccc(C(CC2CCN(C(=O)O)CC2)NC(=O)c2ccc(Cl)s2)cn1.
What is the InChIKey of 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid?
The InChIKey is XNKAVHROHMZCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S/c1-27-17-5-2-13(11-21-17)14(22-18(24)15-3-4-16(20)28-15)10-12-6-8-23(9-7-12)19(25)26/h2-5,11-12,14H,6-10H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid?
4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid has a molecular weight of 423.92 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137373249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).