N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide

C20H29N3OS+2 — CID 7110705

IUPACN-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESCC[NH+]1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C20H27N3OS/c1-3-22-11-13-23(14-12-22)19(18-10-7-15-25-18)16(2)21-20(24)17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,21,24)/p+2/t16-,19+/m0/s1
InChIKeyKTSUBVCMEKAJDH-QFBILLFUSA-P
MW359.54 g/mol
LogP0.41
Rot. Bonds6

About N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide

N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide (PubChem CID 7110705) has the molecular formula C20H29N3OS+2 and a molecular weight of 359.54 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
PubChem CID7110705
Molecular FormulaC20H29N3OS+2
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC NameN-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESCC[NH+]1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C20H27N3OS/c1-3-22-11-13-23(14-12-22)19(18-10-7-15-25-18)16(2)21-20(24)17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,21,24)/p+2/t16-,19+/m0/s1
InChIKeyKTSUBVCMEKAJDH-QFBILLFUSA-P
XLogP0.41
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
CID 7110779
4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2361739
N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7110811
4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110604
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086811
N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 768439
2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342897
2-nitro-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342901
1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
CID 7086763
N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086497
4-benzoyl-N-(1-thiophen-2-ylethyl)benzamide
CID 17431646
N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086661

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide?
The IUPAC name of N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide (CID 7110705) is N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide?
The canonical SMILES for N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide is CC[NH+]1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide?
The InChIKey is KTSUBVCMEKAJDH-QFBILLFUSA-P. The full InChI is InChI=1S/C20H27N3OS/c1-3-22-11-13-23(14-12-22)19(18-10-7-15-25-18)16(2)21-20(24)17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,21,24)/p+2/t16-,19+/m0/s1.
What are the key properties of N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide?
N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide has a molecular weight of 359.54 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 7110705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).