N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

C30H33ClN6O2 — CID 59636728

IUPACN-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCN(c2ncccc2Cl)CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIInChI=1S/C30H33ClN6O2/c31-25-7-4-13-33-29(25)37-15-10-24(11-16-37)34-30(38)27-21-22-5-3-8-26(28(22)39-27)36-19-17-35(18-20-36)14-9-23-6-1-2-12-32-23/h1-8,12-13,21,24H,9-11,14-20H2,(H,34,38)
InChIKeySBXVIUHANNPIPC-UHFFFAOYSA-N
MW545.09 g/mol
LogP4.64
Rot. Bonds7

About N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636728) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636728
Molecular FormulaC30H33ClN6O2
Molecular Weight545.09 g/mol
Exact Mass544.24
IUPAC NameN-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCN(c2ncccc2Cl)CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIInChI=1S/C30H33ClN6O2/c31-25-7-4-13-33-29(25)37-15-10-24(11-16-37)34-30(38)27-21-22-5-3-8-26(28(22)39-27)36-19-17-35(18-20-36)14-9-23-6-1-2-12-32-23/h1-8,12-13,21,24H,9-11,14-20H2,(H,34,38)
InChIKeySBXVIUHANNPIPC-UHFFFAOYSA-N
XLogP4.64
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.09
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636728) is N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is O=C(NC1CCN(c2ncccc2Cl)CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1.
What is the InChIKey of N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is SBXVIUHANNPIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c31-25-7-4-13-33-29(25)37-15-10-24(11-16-37)34-30(38)27-21-22-5-3-8-26(28(22)39-27)36-19-17-35(18-20-36)14-9-23-6-1-2-12-32-23/h1-8,12-13,21,24H,9-11,14-20H2,(H,34,38).
What are the key properties of N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 545.09 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).