6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C29H36ClN5O2S — CID 59458186

IUPAC6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C29H36ClN5O2S/c1-20-17-26(30)32-22(3)27(20)28(36)31-13-9-21(2)34-14-10-25(11-15-34)35(18-23-12-16-38-19-23)29(37)33-24-7-5-4-6-8-24/h4-8,12,16-17,19,21,25H,9-11,13-15,18H2,1-3H3,(H,31,36)(H,33,37)
InChIKeyCJRYYIHLHGESBB-UHFFFAOYSA-N
MW554.16 g/mol
LogP6.12
Rot. Bonds9

About 6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 59458186) has the molecular formula C29H36ClN5O2S and a molecular weight of 554.16 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID59458186
Molecular FormulaC29H36ClN5O2S
Molecular Weight554.16 g/mol
Exact Mass553.23
IUPAC Name6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C29H36ClN5O2S/c1-20-17-26(30)32-22(3)27(20)28(36)31-13-9-21(2)34-14-10-25(11-15-34)35(18-23-12-16-38-19-23)29(37)33-24-7-5-4-6-8-24/h4-8,12,16-17,19,21,25H,9-11,13-15,18H2,1-3H3,(H,31,36)(H,33,37)
InChIKeyCJRYYIHLHGESBB-UHFFFAOYSA-N
XLogP6.12
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.16
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 59458186) is 6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is CJRYYIHLHGESBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O2S/c1-20-17-26(30)32-22(3)27(20)28(36)31-13-9-21(2)34-14-10-25(11-15-34)35(18-23-12-16-38-19-23)29(37)33-24-7-5-4-6-8-24/h4-8,12,16-17,19,21,25H,9-11,13-15,18H2,1-3H3,(H,31,36)(H,33,37).
What are the key properties of 6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 554.16 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 59458186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).