N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

C25H30ClN3O2 — CID 35573124

IUPACN-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCN(C)CC3)c(C)c2cc1C
InChIInChI=1S/C25H30ClN3O2/c1-16-13-21-18(3)24(31-23(21)14-17(16)2)25(30)27-15-22(19-5-7-20(26)8-6-19)29-11-9-28(4)10-12-29/h5-8,13-14,22H,9-12,15H2,1-4H3,(H,27,30)/t22-/m1/s1
InChIKeyJZBZZVCICDRLKI-JOCHJYFZSA-N
MW439.99 g/mol
LogP4.73
Rot. Bonds5

About N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 35573124) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
PubChem CID35573124
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC NameN-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCN(C)CC3)c(C)c2cc1C
InChIInChI=1S/C25H30ClN3O2/c1-16-13-21-18(3)24(31-23(21)14-17(16)2)25(30)27-15-22(19-5-7-20(26)8-6-19)29-11-9-28(4)10-12-29/h5-8,13-14,22H,9-12,15H2,1-4H3,(H,27,30)/t22-/m1/s1
InChIKeyJZBZZVCICDRLKI-JOCHJYFZSA-N
XLogP4.73
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35573121
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 17012280
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 40776130
5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 35343024
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 45136478
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 40776142
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40872184
N-[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
CID 34949347
3,5,6-trimethyl-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35573034
N-[(2R)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 35180484
3,5-dimethyl-N-[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 35577669
5-chloro-2-methoxy-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 16810755

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (CID 35573124) is N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCN(C)CC3)c(C)c2cc1C.
What is the InChIKey of N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is JZBZZVCICDRLKI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-16-13-21-18(3)24(31-23(21)14-17(16)2)25(30)27-15-22(19-5-7-20(26)8-6-19)29-11-9-28(4)10-12-29/h5-8,13-14,22H,9-12,15H2,1-4H3,(H,27,30)/t22-/m1/s1.
What are the key properties of N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 439.99 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35573124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).