tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate

C15H23N5O3S — CID 47500639

IUPACtert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
SMILESCn1ccnc1SCc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C15H23N5O3S/c1-14(2,3)22-13(21)18-15(4,5)11-17-10(23-19-11)9-24-12-16-7-8-20(12)6/h7-8H,9H2,1-6H3,(H,18,21)
InChIKeySJBIFMCQAWXNFG-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate

tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate (PubChem CID 47500639) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
PubChem CID47500639
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Nametert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
SMILESCn1ccnc1SCc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C15H23N5O3S/c1-14(2,3)22-13(21)18-15(4,5)11-17-10(23-19-11)9-24-12-16-7-8-20(12)6/h7-8H,9H2,1-6H3,(H,18,21)
InChIKeySJBIFMCQAWXNFG-UHFFFAOYSA-N
XLogP2.86
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate (CID 47500639) is tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate is Cn1ccnc1SCc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1.
What is the InChIKey of tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
The InChIKey is SJBIFMCQAWXNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-14(2,3)22-13(21)18-15(4,5)11-17-10(23-19-11)9-24-12-16-7-8-20(12)6/h7-8H,9H2,1-6H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate has a molecular weight of 353.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 47500639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).