tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate

C26H22N4O3S — CID 166324994

IUPACtert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2sc(-c3nc(-c4ccc(-c5ccccc5)nc4)no3)cc2c1
InChIInChI=1S/C26H22N4O3S/c1-26(2,3)32-25(31)28-19-10-12-21-18(13-19)14-22(34-21)24-29-23(30-33-24)17-9-11-20(27-15-17)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,28,31)
InChIKeyVDTOYNRSSCPAMI-UHFFFAOYSA-N
MW470.55 g/mol
LogP7.03
Rot. Bonds4

About tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate

tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate (PubChem CID 166324994) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate
PubChem CID166324994
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Nametert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2sc(-c3nc(-c4ccc(-c5ccccc5)nc4)no3)cc2c1
InChIInChI=1S/C26H22N4O3S/c1-26(2,3)32-25(31)28-19-10-12-21-18(13-19)14-22(34-21)24-29-23(30-33-24)17-9-11-20(27-15-17)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,28,31)
InChIKeyVDTOYNRSSCPAMI-UHFFFAOYSA-N
XLogP7.03
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 67026126
tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate
CID 121275899
tert-butyl N-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate
CID 137028383
tert-butyl N-[6-[5-(5-bromo-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]carbamate
CID 135429409
2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid
CID 53224663
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617172
tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117489516
tert-butyl N-(2-phenyl-1H-indol-5-yl)carbamate
CID 86048174
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
tert-butyl N-[4-(2-deuteriopyrimidin-4-yl)phenyl]carbamate
CID 175733927

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate (CID 166324994) is tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2sc(-c3nc(-c4ccc(-c5ccccc5)nc4)no3)cc2c1.
What is the InChIKey of tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate?
The InChIKey is VDTOYNRSSCPAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-26(2,3)32-25(31)28-19-10-12-21-18(13-19)14-22(34-21)24-29-23(30-33-24)17-9-11-20(27-15-17)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate?
tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate has a molecular weight of 470.55 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate is sourced from PubChem (CID 166324994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).