tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate

C18H25N3O6S2 — CID 66695079

IUPACtert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate
SMILESCOCc1csc([C@H](Cc2ccc(OS(N)(=O)=O)cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H25N3O6S2/c1-18(2,3)26-17(22)21-15(16-20-13(10-25-4)11-28-16)9-12-5-7-14(8-6-12)27-29(19,23)24/h5-8,11,15H,9-10H2,1-4H3,(H,21,22)(H2,19,23,24)/t15-/m0/s1
InChIKeyHQDPHAQLKBIWSA-HNNXBMFYSA-N
MW443.55 g/mol
LogP2.68
Rot. Bonds8

About tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate (PubChem CID 66695079) has the molecular formula C18H25N3O6S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate
PubChem CID66695079
Molecular FormulaC18H25N3O6S2
Molecular Weight443.55 g/mol
Exact Mass443.12
IUPAC Nametert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate
SMILESCOCc1csc([C@H](Cc2ccc(OS(N)(=O)=O)cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H25N3O6S2/c1-18(2,3)26-17(22)21-15(16-20-13(10-25-4)11-28-16)9-12-5-7-14(8-6-12)27-29(19,23)24/h5-8,11,15H,9-10H2,1-4H3,(H,21,22)(H2,19,23,24)/t15-/m0/s1
InChIKeyHQDPHAQLKBIWSA-HNNXBMFYSA-N
XLogP2.68
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 66766743
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
azane;methyl N-[1-[[1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-sulfamoyloxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90404873
[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167156187
4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134173677
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66705036
amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate
CID 174635222
ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
CID 22120046
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68699544
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]ethyl]phenyl]sulfamic acid
CID 24815967
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68695978
tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141339163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate (CID 66695079) is tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate is COCc1csc([C@H](Cc2ccc(OS(N)(=O)=O)cc2)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate?
The InChIKey is HQDPHAQLKBIWSA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O6S2/c1-18(2,3)26-17(22)21-15(16-20-13(10-25-4)11-28-16)9-12-5-7-14(8-6-12)27-29(19,23)24/h5-8,11,15H,9-10H2,1-4H3,(H,21,22)(H2,19,23,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate has a molecular weight of 443.55 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate is sourced from PubChem (CID 66695079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).