3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide

C22H31N3OS — CID 92665912

IUPAC3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide
SMILESCC(C)CC(=O)N[C@H](C)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H31N3OS/c1-17(2)16-21(26)23-18(3)22(20-10-7-15-27-20)25-13-11-24(12-14-25)19-8-5-4-6-9-19/h4-10,15,17-18,22H,11-14,16H2,1-3H3,(H,23,26)/t18-,22+/m1/s1
InChIKeyBXPMDIFPVNZUSJ-GCJKJVERSA-N
MW385.58 g/mol
LogP4.16
Rot. Bonds7

About 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide

3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide (PubChem CID 92665912) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide
PubChem CID92665912
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide
SMILESCC(C)CC(=O)N[C@H](C)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H31N3OS/c1-17(2)16-21(26)23-18(3)22(20-10-7-15-27-20)25-13-11-24(12-14-25)19-8-5-4-6-9-19/h4-10,15,17-18,22H,11-14,16H2,1-3H3,(H,23,26)/t18-,22+/m1/s1
InChIKeyBXPMDIFPVNZUSJ-GCJKJVERSA-N
XLogP4.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide with MolForge

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Related Compounds

N-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 28821094
ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate
CID 51862586
phenyl N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
CID 6710506
2-fluoro-N-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 92665916
4-chloro-N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 126851837
2,6-difluoro-N-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 27397245
N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 28821069
N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821090
N-(2-morpholin-4-ylethyl)-N'-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821063
N-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7110794
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2-methylpropanamide
CID 7086561
2-fluoro-N-[(1S,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 27397145

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide (CID 92665912) is 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide is CC(C)CC(=O)N[C@H](C)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide?
The InChIKey is BXPMDIFPVNZUSJ-GCJKJVERSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-17(2)16-21(26)23-18(3)22(20-10-7-15-27-20)25-13-11-24(12-14-25)19-8-5-4-6-9-19/h4-10,15,17-18,22H,11-14,16H2,1-3H3,(H,23,26)/t18-,22+/m1/s1.
What are the key properties of 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide?
3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide has a molecular weight of 385.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide is sourced from PubChem (CID 92665912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).