tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate

C18H16ClIN4O3 — CID 11488891

IUPACtert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cccc(Cl)c1)c1cncc(-c2cnc(I)o2)n1
InChIInChI=1S/C18H16ClIN4O3/c1-18(2,3)27-17(25)24(12-6-4-5-11(19)7-12)15-10-21-8-13(23-15)14-9-22-16(20)26-14/h4-10H,1-3H3
InChIKeyITSYRLIZRRUXNC-UHFFFAOYSA-N
MW498.71 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate

tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate (PubChem CID 11488891) has the molecular formula C18H16ClIN4O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate
PubChem CID11488891
Molecular FormulaC18H16ClIN4O3
Molecular Weight498.71 g/mol
Exact Mass498.00
IUPAC Nametert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cccc(Cl)c1)c1cncc(-c2cnc(I)o2)n1
InChIInChI=1S/C18H16ClIN4O3/c1-18(2,3)27-17(25)24(12-6-4-5-11(19)7-12)15-10-21-8-13(23-15)14-9-22-16(20)26-14/h4-10H,1-3H3
InChIKeyITSYRLIZRRUXNC-UHFFFAOYSA-N
XLogP5.46
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate
CID 21300365
[4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl] trifluoromethanesulfonate
CID 21300379
methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate
CID 71048864
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl N-(3-chlorophenyl)-N-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrimidin-5-yl]carbamate
CID 11191202
tert-butyl N-(3-methylphenyl)-N-(6-methylpyrazin-2-yl)carbamate
CID 142130299
ethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]pyridine-3-carboxylate
CID 10139077
tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate
CID 59570673
tert-butyl N-[6-[2-amino-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl-phenylmethoxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]-N-(3-chlorophenyl)carbamate
CID 11228239
tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate
CID 21300385
tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate
CID 53414515
5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 11153992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate (CID 11488891) is tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate is CC(C)(C)OC(=O)N(c1cccc(Cl)c1)c1cncc(-c2cnc(I)o2)n1.
What is the InChIKey of tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate?
The InChIKey is ITSYRLIZRRUXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClIN4O3/c1-18(2,3)27-17(25)24(12-6-4-5-11(19)7-12)15-10-21-8-13(23-15)14-9-22-16(20)26-14/h4-10H,1-3H3.
What are the key properties of tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate?
tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate has a molecular weight of 498.71 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chlorophenyl)-N-[6-(2-iodo-1,3-oxazol-5-yl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 11488891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).