N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C31H33N3O2S — CID 42373623

IUPACN-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C31H33N3O2S/c1-22-23(2)37-31(32-30(35)25-10-6-4-7-11-25)28(22)29(24-14-16-27(36-3)17-15-24)34-20-18-33(19-21-34)26-12-8-5-9-13-26/h4-17,29H,18-21H2,1-3H3,(H,32,35)/t29-/m1/s1
InChIKeyKGCSUWKTCMBMHR-GDLZYMKVSA-N
MW511.69 g/mol
LogP6.54
Rot. Bonds7

About N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 42373623) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID42373623
Molecular FormulaC31H33N3O2S
Molecular Weight511.69 g/mol
Exact Mass511.23
IUPAC NameN-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C31H33N3O2S/c1-22-23(2)37-31(32-30(35)25-10-6-4-7-11-25)28(22)29(24-14-16-27(36-3)17-15-24)34-20-18-33(19-21-34)26-12-8-5-9-13-26/h4-17,29H,18-21H2,1-3H3,(H,32,35)/t29-/m1/s1
InChIKeyKGCSUWKTCMBMHR-GDLZYMKVSA-N
XLogP6.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 4128134
N-[4,5-dimethyl-3-[(S)-morpholin-4-yl(phenyl)methyl]thiophen-2-yl]-4-methoxybenzamide
CID 1382592
N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1178728
N-[3-[(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671763
N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416567
N-[3-[(4-fluorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]-4-methoxybenzamide
CID 3590601
N-[3-[(R)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]-4-methoxybenzamide
CID 1179711
N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 4223092
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
N-[3-[(R)-(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416593
4-methoxy-N-[3-[(R)-(2-methoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1382607
4-methoxy-N-[3-[(2-methoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4173376

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 42373623) is N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is KGCSUWKTCMBMHR-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33N3O2S/c1-22-23(2)37-31(32-30(35)25-10-6-4-7-11-25)28(22)29(24-14-16-27(36-3)17-15-24)34-20-18-33(19-21-34)26-12-8-5-9-13-26/h4-17,29H,18-21H2,1-3H3,(H,32,35)/t29-/m1/s1.
What are the key properties of N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 511.69 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 42373623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).