3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide

C27H32Cl2N4O2S — CID 68971925

IUPAC3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCOc1ccc(N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C27H32Cl2N4O2S/c1-19(7-11-31-27(34)26-24(28)15-30-16-25(26)29)32-12-8-22(9-13-32)33(17-20-10-14-36-18-20)21-3-5-23(35-2)6-4-21/h3-6,10,14-16,18-19,22H,7-9,11-13,17H2,1-2H3,(H,31,34)
InChIKeyUWRRFFRSPXRMJM-UHFFFAOYSA-N
MW547.55 g/mol
LogP6.14
Rot. Bonds10

About 3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide

3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 68971925) has the molecular formula C27H32Cl2N4O2S and a molecular weight of 547.55 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID68971925
Molecular FormulaC27H32Cl2N4O2S
Molecular Weight547.55 g/mol
Exact Mass546.16
IUPAC Name3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCOc1ccc(N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C27H32Cl2N4O2S/c1-19(7-11-31-27(34)26-24(28)15-30-16-25(26)29)32-12-8-22(9-13-32)33(17-20-10-14-36-18-20)21-3-5-23(35-2)6-4-21/h3-6,10,14-16,18-19,22H,7-9,11-13,17H2,1-2H3,(H,31,34)
InChIKeyUWRRFFRSPXRMJM-UHFFFAOYSA-N
XLogP6.14
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 68971925) is 3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide is COc1ccc(N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1.
What is the InChIKey of 3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is UWRRFFRSPXRMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O2S/c1-19(7-11-31-27(34)26-24(28)15-30-16-25(26)29)32-12-8-22(9-13-32)33(17-20-10-14-36-18-20)21-3-5-23(35-2)6-4-21/h3-6,10,14-16,18-19,22H,7-9,11-13,17H2,1-2H3,(H,31,34).
What are the key properties of 3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 68971925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).