tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate

C17H21ClN4O4 — CID 129067288

IUPACtert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc(C(=O)NCc2ncccc2Cl)co1
InChIInChI=1S/C17H21ClN4O4/c1-17(2,3)26-16(24)20-8-6-14-22-13(10-25-14)15(23)21-9-12-11(18)5-4-7-19-12/h4-5,7,10H,6,8-9H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyJSZMERKLVWHGOR-UHFFFAOYSA-N
MW380.83 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate

tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate (PubChem CID 129067288) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate
PubChem CID129067288
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Nametert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc(C(=O)NCc2ncccc2Cl)co1
InChIInChI=1S/C17H21ClN4O4/c1-17(2,3)26-16(24)20-8-6-14-22-13(10-25-14)15(23)21-9-12-11(18)5-4-7-19-12/h4-5,7,10H,6,8-9H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyJSZMERKLVWHGOR-UHFFFAOYSA-N
XLogP2.72
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate (CID 129067288) is tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc(C(=O)NCc2ncccc2Cl)co1.
What is the InChIKey of tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate?
The InChIKey is JSZMERKLVWHGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-17(2,3)26-16(24)20-8-6-14-22-13(10-25-14)15(23)21-9-12-11(18)5-4-7-19-12/h4-5,7,10H,6,8-9H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate has a molecular weight of 380.83 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(3-chloro-2-pyridinyl)methylcarbamoyl]-1,3-oxazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129067288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).