[3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate

C23H25N3O6S2 — CID 138618982

IUPAC[3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CNC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C23H25N3O6S2/c1-23(2,3)32-22(28)26-13-19-25-14-20(33-19)34(29,30)18-11-16(15-8-6-5-7-9-15)10-17(12-18)31-21(27)24-4/h5-12,14H,13H2,1-4H3,(H,24,27)(H,26,28)
InChIKeyMEXUYRNQWVHCDJ-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.39
Rot. Bonds6

About [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate

[3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate (PubChem CID 138618982) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate
PubChem CID138618982
Molecular FormulaC23H25N3O6S2
Molecular Weight503.60 g/mol
Exact Mass503.12
IUPAC Name[3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CNC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C23H25N3O6S2/c1-23(2,3)32-22(28)26-13-19-25-14-20(33-19)34(29,30)18-11-16(15-8-6-5-7-9-15)10-17(12-18)31-21(27)24-4/h5-12,14H,13H2,1-4H3,(H,24,27)(H,26,28)
InChIKeyMEXUYRNQWVHCDJ-UHFFFAOYSA-N
XLogP4.39
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 130358550
tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 130358323
3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166424930
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl N-[[5-[3-(4-methylphenyl)-4-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 130358215
tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate
CID 176958232
tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 163225686
(3,5-diphenylphenyl) N-propylcarbamate
CID 44572187
tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide
CID 156818907
tert-butyl N-[(7-phenylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 175306900
tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358256

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate?
The IUPAC name of [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate (CID 138618982) is [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate?
The canonical SMILES for [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate is CNC(=O)Oc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CNC(=O)OC(C)(C)C)s2)c1.
What is the InChIKey of [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate?
The InChIKey is MEXUYRNQWVHCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-23(2,3)32-22(28)26-13-19-25-14-20(33-19)34(29,30)18-11-16(15-8-6-5-7-9-15)10-17(12-18)31-21(27)24-4/h5-12,14H,13H2,1-4H3,(H,24,27)(H,26,28).
What are the key properties of [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate?
[3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate has a molecular weight of 503.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate is sourced from PubChem (CID 138618982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).