tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate

C28H30N4O5S — CID 123891463

IUPACtert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate
SMILESCc1ccc(-c2cc(-c3cc(-c4ccc(S(=O)(=O)C(C)C)cn4)cnc3NC(=O)OC(C)(C)C)on2)cc1
InChIInChI=1S/C28H30N4O5S/c1-17(2)38(34,35)21-11-12-23(29-16-21)20-13-22(26(30-15-20)31-27(33)36-28(4,5)6)25-14-24(32-37-25)19-9-7-18(3)8-10-19/h7-17H,1-6H3,(H,30,31,33)
InChIKeyJYUSGGKYEPGZPE-UHFFFAOYSA-N
MW534.64 g/mol
LogP6.30
Rot. Bonds6

About tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate

tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate (PubChem CID 123891463) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate
PubChem CID123891463
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Nametert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate
SMILESCc1ccc(-c2cc(-c3cc(-c4ccc(S(=O)(=O)C(C)C)cn4)cnc3NC(=O)OC(C)(C)C)on2)cc1
InChIInChI=1S/C28H30N4O5S/c1-17(2)38(34,35)21-11-12-23(29-16-21)20-13-22(26(30-15-20)31-27(33)36-28(4,5)6)25-14-24(32-37-25)19-9-7-18(3)8-10-19/h7-17H,1-6H3,(H,30,31,33)
InChIKeyJYUSGGKYEPGZPE-UHFFFAOYSA-N
XLogP6.30
TPSA124.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate
CID 167438334
tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate
CID 123786775
tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67425731
tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176600065
tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]-N-(trideuteriomethyl)carbamate
CID 89477890
tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175862429
N-methyl-1-[4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
CID 149229540
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 59472343
[3-[3-[5-[(N'-methylcarbamimidoyl)amino]-2-pyridinyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate
CID 175380812
[3-[3-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl] carbamate
CID 175380777
tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate
CID 166324994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate (CID 123891463) is tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate is Cc1ccc(-c2cc(-c3cc(-c4ccc(S(=O)(=O)C(C)C)cn4)cnc3NC(=O)OC(C)(C)C)on2)cc1.
What is the InChIKey of tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate?
The InChIKey is JYUSGGKYEPGZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-17(2)38(34,35)21-11-12-23(29-16-21)20-13-22(26(30-15-20)31-27(33)36-28(4,5)6)25-14-24(32-37-25)19-9-7-18(3)8-10-19/h7-17H,1-6H3,(H,30,31,33).
What are the key properties of tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate?
tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate has a molecular weight of 534.64 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 123891463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).