N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide

C25H34N4O4 — CID 3220029

IUPACN'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)C(=O)NC2CCCCC2)o1
InChIInChI=1S/C25H34N4O4/c1-17-12-13-20(33-17)21(22(30)28-25(2,3)4)29(16-18-9-8-14-26-15-18)24(32)23(31)27-19-10-6-5-7-11-19/h8-9,12-15,19,21H,5-7,10-11,16H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyKVUPVCQWLOJANH-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.42
Rot. Bonds6

About N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide

N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide (PubChem CID 3220029) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide
PubChem CID3220029
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC NameN'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)C(=O)NC2CCCCC2)o1
InChIInChI=1S/C25H34N4O4/c1-17-12-13-20(33-17)21(22(30)28-25(2,3)4)29(16-18-9-8-14-26-15-18)24(32)23(31)27-19-10-6-5-7-11-19/h8-9,12-15,19,21H,5-7,10-11,16H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyKVUPVCQWLOJANH-UHFFFAOYSA-N
XLogP3.42
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide (CID 3220029) is N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)C(=O)NC2CCCCC2)o1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide?
The InChIKey is KVUPVCQWLOJANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-17-12-13-20(33-17)21(22(30)28-25(2,3)4)29(16-18-9-8-14-26-15-18)24(32)23(31)27-19-10-6-5-7-11-19/h8-9,12-15,19,21H,5-7,10-11,16H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide?
N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide has a molecular weight of 454.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 3220029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).