benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C26H30N4O4S — CID 24653471

IUPACbenzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(-c2nc(CN3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C26H30N4O4S/c1-19(27-26(32)34-17-20-6-4-3-5-7-20)25(31)30-14-12-29(13-15-30)16-22-18-35-24(28-22)21-8-10-23(33-2)11-9-21/h3-11,18-19H,12-17H2,1-2H3,(H,27,32)/t19-/m0/s1
InChIKeyMNSJLRVAEFIPOM-IBGZPJMESA-N
MW494.62 g/mol
LogP3.78
Rot. Bonds8

About benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 24653471) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID24653471
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Namebenzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(-c2nc(CN3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C26H30N4O4S/c1-19(27-26(32)34-17-20-6-4-3-5-7-20)25(31)30-14-12-29(13-15-30)16-22-18-35-24(28-22)21-8-10-23(33-2)11-9-21/h3-11,18-19H,12-17H2,1-2H3,(H,27,32)/t19-/m0/s1
InChIKeyMNSJLRVAEFIPOM-IBGZPJMESA-N
XLogP3.78
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 55790769
3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502707
benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 18114923
N-[furan-2-yl(phenyl)methyl]-4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxamide
CID 112834644
benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride
CID 67849343
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 30214326
2-methyl-N-[(2R)-3-methyl-1-oxo-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 30214324
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 46458577
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 55689789
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
N-(1-methoxypropan-2-yl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 134049511

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 24653471) is benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is COc1ccc(-c2nc(CN3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)CC3)cs2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is MNSJLRVAEFIPOM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-19(27-26(32)34-17-20-6-4-3-5-7-20)25(31)30-14-12-29(13-15-30)16-22-18-35-24(28-22)21-8-10-23(33-2)11-9-21/h3-11,18-19H,12-17H2,1-2H3,(H,27,32)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 494.62 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24653471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).