2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide

C17H18ClN3OS4 — CID 143162909

IUPAC2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1c(S)c(S)c(S)c(S)c1C1CCNCC1)c1ccnc(Cl)c1
InChIInChI=1S/C17H18ClN3OS4/c18-10-7-9(3-6-20-10)17(22)21-12-11(8-1-4-19-5-2-8)13(23)15(25)16(26)14(12)24/h3,6-8,19,23-26H,1-2,4-5H2,(H,21,22)
InChIKeyIZRLPZVAGCMTPM-UHFFFAOYSA-N
MW444.07 g/mol
LogP4.61
Rot. Bonds3

About 2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide

2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide (PubChem CID 143162909) has the molecular formula C17H18ClN3OS4 and a molecular weight of 444.07 g/mol. Its IUPAC name is 2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide
PubChem CID143162909
Molecular FormulaC17H18ClN3OS4
Molecular Weight444.07 g/mol
Exact Mass443.00
IUPAC Name2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1c(S)c(S)c(S)c(S)c1C1CCNCC1)c1ccnc(Cl)c1
InChIInChI=1S/C17H18ClN3OS4/c18-10-7-9(3-6-20-10)17(22)21-12-11(8-1-4-19-5-2-8)13(23)15(25)16(26)14(12)24/h3,6-8,19,23-26H,1-2,4-5H2,(H,21,22)
InChIKeyIZRLPZVAGCMTPM-UHFFFAOYSA-N
XLogP4.61
TPSA54.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.07
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide (CID 143162909) is 2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide is O=C(Nc1c(S)c(S)c(S)c(S)c1C1CCNCC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide?
The InChIKey is IZRLPZVAGCMTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS4/c18-10-7-9(3-6-20-10)17(22)21-12-11(8-1-4-19-5-2-8)13(23)15(25)16(26)14(12)24/h3,6-8,19,23-26H,1-2,4-5H2,(H,21,22).
What are the key properties of 2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide?
2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide has a molecular weight of 444.07 g/mol, XLogP of 4.61, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-piperidin-4-yl-3,4,5,6-tetrakis(sulfanyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 143162909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).