N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

C16H26N2O2S — CID 119586839

IUPACN-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NC(CN)CC(C)C)c(C)s1
InChIInChI=1S/C16H26N2O2S/c1-10(2)7-13(9-17)18-16(20)6-5-15(19)14-8-11(3)21-12(14)4/h8,10,13H,5-7,9,17H2,1-4H3,(H,18,20)
InChIKeyYCGNZTUNOVOLQB-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.82
Rot. Bonds8

About N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (PubChem CID 119586839) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
PubChem CID119586839
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NC(CN)CC(C)C)c(C)s1
InChIInChI=1S/C16H26N2O2S/c1-10(2)7-13(9-17)18-16(20)6-5-15(19)14-8-11(3)21-12(14)4/h8,10,13H,5-7,9,17H2,1-4H3,(H,18,20)
InChIKeyYCGNZTUNOVOLQB-UHFFFAOYSA-N
XLogP2.82
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (CID 119586839) is N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)NC(CN)CC(C)C)c(C)s1.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The InChIKey is YCGNZTUNOVOLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-10(2)7-13(9-17)18-16(20)6-5-15(19)14-8-11(3)21-12(14)4/h8,10,13H,5-7,9,17H2,1-4H3,(H,18,20).
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide has a molecular weight of 310.46 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is sourced from PubChem (CID 119586839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).