3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide

C28H35N3O5S — CID 41144108

IUPAC3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESCOc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C28H35N3O5S/c1-19(29-28(32)20-17-23(34-3)27(36-5)24(18-20)35-4)26(25-7-6-16-37-25)31-14-12-30(13-15-31)21-8-10-22(33-2)11-9-21/h6-11,16-19,26H,12-15H2,1-5H3,(H,29,32)/t19-,26-/m1/s1
InChIKeyXYYBPNFJZVZWQP-NIYFSFCBSA-N
MW525.67 g/mol
LogP4.46
Rot. Bonds10

About 3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide

3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide (PubChem CID 41144108) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
PubChem CID41144108
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESCOc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C28H35N3O5S/c1-19(29-28(32)20-17-23(34-3)27(36-5)24(18-20)35-4)26(25-7-6-16-37-25)31-14-12-30(13-15-31)21-8-10-22(33-2)11-9-21/h6-11,16-19,26H,12-15H2,1-5H3,(H,29,32)/t19-,26-/m1/s1
InChIKeyXYYBPNFJZVZWQP-NIYFSFCBSA-N
XLogP4.46
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144088
2,3-dimethoxy-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 20866504
N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 20866514
4-fluoro-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 20866508
N-[(1R,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3,4,5-trimethoxybenzamide
CID 51631158
N-[(1R,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]pyridine-3-carboxamide
CID 92666009
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 94860721
4-methoxy-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144112
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide
CID 27397127
N-[(2-methoxyphenyl)methyl]-N'-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821390
N',N'-diethyl-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821326
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086695

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide (CID 41144108) is 3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide is COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of 3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide?
The InChIKey is XYYBPNFJZVZWQP-NIYFSFCBSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-19(29-28(32)20-17-23(34-3)27(36-5)24(18-20)35-4)26(25-7-6-16-37-25)31-14-12-30(13-15-31)21-8-10-22(33-2)11-9-21/h6-11,16-19,26H,12-15H2,1-5H3,(H,29,32)/t19-,26-/m1/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide?
3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide has a molecular weight of 525.67 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 41144108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).