benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C20H24ClN3O3S — CID 18114923

IUPACbenzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-15(22-20(26)27-14-16-5-3-2-4-6-16)19(25)24-11-9-23(10-12-24)13-17-7-8-18(21)28-17/h2-8,15H,9-14H2,1H3,(H,22,26)/t15-/m0/s1
InChIKeyDRBLFWAVNVEJMV-HNNXBMFYSA-N
MW421.95 g/mol
LogP3.36
Rot. Bonds6

About benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 18114923) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID18114923
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Namebenzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-15(22-20(26)27-14-16-5-3-2-4-6-16)19(25)24-11-9-23(10-12-24)13-17-7-8-18(21)28-17/h2-8,15H,9-14H2,1H3,(H,22,26)/t15-/m0/s1
InChIKeyDRBLFWAVNVEJMV-HNNXBMFYSA-N
XLogP3.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79013048
benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride
CID 67849343
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 24653471
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methoxypropan-1-one
CID 106111928
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate
CID 89449308
benzyl N-[(2R)-1-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 39969779
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 18114923) is benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is DRBLFWAVNVEJMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-15(22-20(26)27-14-16-5-3-2-4-6-16)19(25)24-11-9-23(10-12-24)13-17-7-8-18(21)28-17/h2-8,15H,9-14H2,1H3,(H,22,26)/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 421.95 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18114923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).