2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide

C22H35N9O3 — CID 157266543

IUPAC2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide
SMILESCC(C)N(CCCCC1(C(N)=O)NN=C(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)O1)C(C)C
InChIInChI=1S/C22H35N9O3/c1-15(2)31(16(3)4)12-6-5-7-22(21(23)33)29-28-19(34-22)20(32)30(13-17-24-8-9-25-17)14-18-26-10-11-27-18/h8-11,15-16,29H,5-7,12-14H2,1-4H3,(H2,23,33)(H,24,25)(H,26,27)
InChIKeyAYBGDPHTSFZMSS-UHFFFAOYSA-N
MW473.58 g/mol
LogP1.07
Rot. Bonds13

About 2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide

2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide (PubChem CID 157266543) has the molecular formula C22H35N9O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide
PubChem CID157266543
Molecular FormulaC22H35N9O3
Molecular Weight473.58 g/mol
Exact Mass473.29
IUPAC Name2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide
SMILESCC(C)N(CCCCC1(C(N)=O)NN=C(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)O1)C(C)C
InChIInChI=1S/C22H35N9O3/c1-15(2)31(16(3)4)12-6-5-7-22(21(23)33)29-28-19(34-22)20(32)30(13-17-24-8-9-25-17)14-18-26-10-11-27-18/h8-11,15-16,29H,5-7,12-14H2,1-4H3,(H2,23,33)(H,24,25)(H,26,27)
InChIKeyAYBGDPHTSFZMSS-UHFFFAOYSA-N
XLogP1.07
TPSA157.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide?
The IUPAC name of 2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide (CID 157266543) is 2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide.
What is the SMILES notation for 2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide?
The canonical SMILES for 2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide is CC(C)N(CCCCC1(C(N)=O)NN=C(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)O1)C(C)C.
What is the InChIKey of 2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide?
The InChIKey is AYBGDPHTSFZMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N9O3/c1-15(2)31(16(3)4)12-6-5-7-22(21(23)33)29-28-19(34-22)20(32)30(13-17-24-8-9-25-17)14-18-26-10-11-27-18/h8-11,15-16,29H,5-7,12-14H2,1-4H3,(H2,23,33)(H,24,25)(H,26,27).
What are the key properties of 2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide?
2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide has a molecular weight of 473.58 g/mol, XLogP of 1.07, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)-3H-1,3,4-oxadiazole-2,5-dicarboxamide is sourced from PubChem (CID 157266543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).