N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide

C23H35N3OS+2 — CID 7110811

IUPACN-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
SMILESC[C@@H](NC(=O)C(C)(C)C)[C@H](c1cccs1)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H33N3OS/c1-18(24-22(27)23(2,3)4)21(20-11-8-16-28-20)26-14-12-25(13-15-26)17-19-9-6-5-7-10-19/h5-11,16,18,21H,12-15,17H2,1-4H3,(H,24,27)/p+2/t18-,21-/m1/s1
InChIKeyYLTYJVFHPDGBNI-WIYYLYMNSA-P
MW401.62 g/mol
LogP1.32
Rot. Bonds6

About N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide

N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 7110811) has the molecular formula C23H35N3OS+2 and a molecular weight of 401.62 g/mol. Its IUPAC name is N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
PubChem CID7110811
Molecular FormulaC23H35N3OS+2
Molecular Weight401.62 g/mol
Exact Mass401.25
IUPAC NameN-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
SMILESC[C@@H](NC(=O)C(C)(C)C)[C@H](c1cccs1)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H33N3OS/c1-18(24-22(27)23(2,3)4)21(20-11-8-16-28-20)26-14-12-25(13-15-26)17-19-9-6-5-7-10-19/h5-11,16,18,21H,12-15,17H2,1-4H3,(H,24,27)/p+2/t18-,21-/m1/s1
InChIKeyYLTYJVFHPDGBNI-WIYYLYMNSA-P
XLogP1.32
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide 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-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110705
phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
CID 7110779
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7086621
2,2-dimethyl-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 81408910
4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110604
1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
CID 7086763
4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2361739
2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342897
N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086497
2-nitro-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342901
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209
2,2-dimethyl-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7110530

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide (CID 7110811) is N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide is C[C@@H](NC(=O)C(C)(C)C)[C@H](c1cccs1)[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is YLTYJVFHPDGBNI-WIYYLYMNSA-P. The full InChI is InChI=1S/C23H33N3OS/c1-18(24-22(27)23(2,3)4)21(20-11-8-16-28-20)26-14-12-25(13-15-26)17-19-9-6-5-7-10-19/h5-11,16,18,21H,12-15,17H2,1-4H3,(H,24,27)/p+2/t18-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide?
N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 401.62 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 7110811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).