N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide

C26H29N3O4S — CID 94860721

IUPACN-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H29N3O4S/c1-18(27-26(30)19-5-10-22-23(16-19)33-17-32-22)25(24-4-3-15-34-24)29-13-11-28(12-14-29)20-6-8-21(31-2)9-7-20/h3-10,15-16,18,25H,11-14,17H2,1-2H3,(H,27,30)/t18-,25-/m0/s1
InChIKeyAVJGFCHQWWGREE-BVZFJXPGSA-N
MW479.60 g/mol
LogP4.17
Rot. Bonds7

About N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 94860721) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID94860721
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameN-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C26H29N3O4S/c1-18(27-26(30)19-5-10-22-23(16-19)33-17-32-22)25(24-4-3-15-34-24)29-13-11-28(12-14-29)20-6-8-21(31-2)9-7-20/h3-10,15-16,18,25H,11-14,17H2,1-2H3,(H,27,30)/t18-,25-/m0/s1
InChIKeyAVJGFCHQWWGREE-BVZFJXPGSA-N
XLogP4.17
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 27397079
4-methoxy-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144088
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866494
4-fluoro-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 20866508
N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 20866514
3,4,5-trimethoxy-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144108
N-[(1R,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]pyridine-3-carboxamide
CID 92666009
4-methoxy-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144112
2,3-dimethoxy-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 20866504
N',N'-diethyl-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821326
N-[2-(dimethylamino)ethyl]-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866486
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821068

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 94860721) is N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide is COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AVJGFCHQWWGREE-BVZFJXPGSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-18(27-26(30)19-5-10-22-23(16-19)33-17-32-22)25(24-4-3-15-34-24)29-13-11-28(12-14-29)20-6-8-21(31-2)9-7-20/h3-10,15-16,18,25H,11-14,17H2,1-2H3,(H,27,30)/t18-,25-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 94860721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).