N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide

C25H29N5O6 — CID 3210804

IUPACN'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NCC2CCCO2)c2ccncc2)no1
InChIInChI=1S/C25H29N5O6/c1-17-14-21(29-36-17)28-22(31)6-7-23(32)30(16-20-5-3-13-35-20)24(18-8-10-26-11-9-18)25(33)27-15-19-4-2-12-34-19/h3,5,8-11,13-14,19,24H,2,4,6-7,12,15-16H2,1H3,(H,27,33)(H,28,29,31)
InChIKeyQQQMLAFGEUIECA-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.76
Rot. Bonds11

About N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide

N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide (PubChem CID 3210804) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide
PubChem CID3210804
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC NameN'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NCC2CCCO2)c2ccncc2)no1
InChIInChI=1S/C25H29N5O6/c1-17-14-21(29-36-17)28-22(31)6-7-23(32)30(16-20-5-3-13-35-20)24(18-8-10-26-11-9-18)25(33)27-15-19-4-2-12-34-19/h3,5,8-11,13-14,19,24H,2,4,6-7,12,15-16H2,1H3,(H,27,33)(H,28,29,31)
InChIKeyQQQMLAFGEUIECA-UHFFFAOYSA-N
XLogP2.76
TPSA139.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide?
The IUPAC name of N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide (CID 3210804) is N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide.
What is the SMILES notation for N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide?
The canonical SMILES for N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide is Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NCC2CCCO2)c2ccncc2)no1.
What is the InChIKey of N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide?
The InChIKey is QQQMLAFGEUIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-17-14-21(29-36-17)28-22(31)6-7-23(32)30(16-20-5-3-13-35-20)24(18-8-10-26-11-9-18)25(33)27-15-19-4-2-12-34-19/h3,5,8-11,13-14,19,24H,2,4,6-7,12,15-16H2,1H3,(H,27,33)(H,28,29,31).
What are the key properties of N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide?
N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide has a molecular weight of 495.54 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]butanediamide is sourced from PubChem (CID 3210804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).