N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide

C26H30ClN3OS — CID 1416884

IUPACN-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@H](c2ccc(Cl)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C26H30ClN3OS/c1-3-22-18-23(26(32-22)28-25(31)20-8-6-5-7-9-20)24(19-10-12-21(27)13-11-19)30-16-14-29(4-2)15-17-30/h5-13,18,24H,3-4,14-17H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKeyVHIOAGCNDDRPBA-DEOSSOPVSA-N
MW468.07 g/mol
LogP5.94
Rot. Bonds7

About N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide

N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide (PubChem CID 1416884) has the molecular formula C26H30ClN3OS and a molecular weight of 468.07 g/mol. Its IUPAC name is N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
PubChem CID1416884
Molecular FormulaC26H30ClN3OS
Molecular Weight468.07 g/mol
Exact Mass467.18
IUPAC NameN-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@H](c2ccc(Cl)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C26H30ClN3OS/c1-3-22-18-23(26(32-22)28-25(31)20-8-6-5-7-9-20)24(19-10-12-21(27)13-11-19)30-16-14-29(4-2)15-17-30/h5-13,18,24H,3-4,14-17H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKeyVHIOAGCNDDRPBA-DEOSSOPVSA-N
XLogP5.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.07
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 1382486
N-[5-ethyl-3-[(S)-morpholin-4-yl-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]benzamide
CID 1416890
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide
CID 2142270
N-[3-[(R)-(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 42504511
N-[5-ethyl-3-[(4-methoxyphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]benzamide
CID 3542310
N-[5-ethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]benzamide
CID 35140651
N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide
CID 28746863
N-[3-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93479410
N-[5-ethyl-3-[(R)-(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93479499
N-[5-ethyl-3-[(S)-(4-ethylpiperazin-1-yl)-(4-methoxyphenyl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93479490
ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 1416904
N-[5-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 46740494

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide (CID 1416884) is N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide is CCc1cc([C@H](c2ccc(Cl)cc2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide?
The InChIKey is VHIOAGCNDDRPBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30ClN3OS/c1-3-22-18-23(26(32-22)28-25(31)20-8-6-5-7-9-20)24(19-10-12-21(27)13-11-19)30-16-14-29(4-2)15-17-30/h5-13,18,24H,3-4,14-17H2,1-2H3,(H,28,31)/t24-/m0/s1.
What are the key properties of N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide?
N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide has a molecular weight of 468.07 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide is sourced from PubChem (CID 1416884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).