tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate

C20H29N5O4 — CID 56563623

IUPACtert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)C(NC(=O)CCCNC(=O)OC(C)(C)C)c1nc(-c2ccncc2)no1
InChIInChI=1S/C20H29N5O4/c1-13(2)16(18-24-17(25-29-18)14-8-11-21-12-9-14)23-15(26)7-6-10-22-19(27)28-20(3,4)5/h8-9,11-13,16H,6-7,10H2,1-5H3,(H,22,27)(H,23,26)
InChIKeySVPDMTZXGPSULU-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.25
Rot. Bonds8

About tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate (PubChem CID 56563623) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate
PubChem CID56563623
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Nametert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)C(NC(=O)CCCNC(=O)OC(C)(C)C)c1nc(-c2ccncc2)no1
InChIInChI=1S/C20H29N5O4/c1-13(2)16(18-24-17(25-29-18)14-8-11-21-12-9-14)23-15(26)7-6-10-22-19(27)28-20(3,4)5/h8-9,11-13,16H,6-7,10H2,1-5H3,(H,22,27)(H,23,26)
InChIKeySVPDMTZXGPSULU-UHFFFAOYSA-N
XLogP3.25
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate (CID 56563623) is tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate is CC(C)C(NC(=O)CCCNC(=O)OC(C)(C)C)c1nc(-c2ccncc2)no1.
What is the InChIKey of tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate?
The InChIKey is SVPDMTZXGPSULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-13(2)16(18-24-17(25-29-18)14-8-11-21-12-9-14)23-15(26)7-6-10-22-19(27)28-20(3,4)5/h8-9,11-13,16H,6-7,10H2,1-5H3,(H,22,27)(H,23,26).
What are the key properties of tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 56563623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).