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

C20H29N3O2S+2 — CID 7110779

IUPACphenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
SMILESCC[NH+]1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)Oc2ccccc2)CC1
InChIInChI=1S/C20H27N3O2S/c1-3-22-11-13-23(14-12-22)19(18-10-7-15-26-18)16(2)21-20(24)25-17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,21,24)/p+2/t16-,19+/m1/s1
InChIKeyBJGCGXPXLXSBLO-APWZRJJASA-P
MW375.54 g/mol
LogP0.77
Rot. Bonds6

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

phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate (PubChem CID 7110779) has the molecular formula C20H29N3O2S+2 and a molecular weight of 375.54 g/mol. Its IUPAC name is phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
PubChem CID7110779
Molecular FormulaC20H29N3O2S+2
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Namephenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
SMILESCC[NH+]1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)Oc2ccccc2)CC1
InChIInChI=1S/C20H27N3O2S/c1-3-22-11-13-23(14-12-22)19(18-10-7-15-26-18)16(2)21-20(24)25-17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,21,24)/p+2/t16-,19+/m1/s1
InChIKeyBJGCGXPXLXSBLO-APWZRJJASA-P
XLogP0.77
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110705
N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7110811
phenyl N-(1-thiophen-2-ylethyl)carbamate
CID 60629917
4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2361739
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086811
phenyl N-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)carbamate
CID 3239939
phenyl N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]carbamate
CID 28820776
phenyl N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
CID 6710506
N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086661
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
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086544

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate?
The IUPAC name of phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate (CID 7110779) is phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate is CC[NH+]1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate?
The InChIKey is BJGCGXPXLXSBLO-APWZRJJASA-P. The full InChI is InChI=1S/C20H27N3O2S/c1-3-22-11-13-23(14-12-22)19(18-10-7-15-26-18)16(2)21-20(24)25-17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,21,24)/p+2/t16-,19+/m1/s1.
What are the key properties of phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate?
phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate has a molecular weight of 375.54 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate is sourced from PubChem (CID 7110779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).