benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate

C16H19N3O5S2 — CID 55787359

IUPACbenzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate
SMILESCS(=O)(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C16H19N3O5S2/c1-26(22,23)10-7-13(14(20)19-15-17-8-9-25-15)18-16(21)24-11-12-5-3-2-4-6-12/h2-6,8-9,13H,7,10-11H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyBJXWDUDXIRKSLM-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.81
Rot. Bonds8

About benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate

benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate (PubChem CID 55787359) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate
PubChem CID55787359
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Namebenzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate
SMILESCS(=O)(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C16H19N3O5S2/c1-26(22,23)10-7-13(14(20)19-15-17-8-9-25-15)18-16(21)24-11-12-5-3-2-4-6-12/h2-6,8-9,13H,7,10-11H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyBJXWDUDXIRKSLM-UHFFFAOYSA-N
XLogP1.81
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55791663
benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55850207
benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55794362
benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55913891
benzyl N-[4-methylsulfonyl-1-oxo-1-[(1-phenylcyclopentyl)methylamino]butan-2-yl]carbamate
CID 55700199
benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55786621
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374
benzyl N-[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 46879110
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
benzyl N-[1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 73023394
ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
CID 44572405
benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate (CID 55787359) is benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate is CS(=O)(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1nccs1.
What is the InChIKey of benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate?
The InChIKey is BJXWDUDXIRKSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-26(22,23)10-7-13(14(20)19-15-17-8-9-25-15)18-16(21)24-11-12-5-3-2-4-6-12/h2-6,8-9,13H,7,10-11H2,1H3,(H,18,21)(H,17,19,20).
What are the key properties of benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate?
benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate is sourced from PubChem (CID 55787359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).