5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid

C13H16F2N2O3S — CID 134608514

IUPAC5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(C(F)F)c1CNC1CCCCNC1=O
InChIInChI=1S/C13H16F2N2O3S/c14-11(15)10-7(8(6-21-10)13(19)20)5-17-9-3-1-2-4-16-12(9)18/h6,9,11,17H,1-5H2,(H,16,18)(H,19,20)
InChIKeyRXEABZZFMWZQGI-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.14
Rot. Bonds5

About 5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid

5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid (PubChem CID 134608514) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid
PubChem CID134608514
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(C(F)F)c1CNC1CCCCNC1=O
InChIInChI=1S/C13H16F2N2O3S/c14-11(15)10-7(8(6-21-10)13(19)20)5-17-9-3-1-2-4-16-12(9)18/h6,9,11,17H,1-5H2,(H,16,18)(H,19,20)
InChIKeyRXEABZZFMWZQGI-UHFFFAOYSA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(benzylamino)azepan-2-one
CID 40582762
5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103248610
3-(1,3-thiazol-4-ylmethylamino)azepan-2-one
CID 47350091
2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
CID 6930768
3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 107037888
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
CID 79831658
3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one
CID 43782024
3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one
CID 43426636
3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103248585
(2-oxoazepan-3-yl)carbamic acid
CID 18612606

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid (CID 134608514) is 5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid is O=C(O)c1csc(C(F)F)c1CNC1CCCCNC1=O.
What is the InChIKey of 5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is RXEABZZFMWZQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c14-11(15)10-7(8(6-21-10)13(19)20)5-17-9-3-1-2-4-16-12(9)18/h6,9,11,17H,1-5H2,(H,16,18)(H,19,20).
What are the key properties of 5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid?
5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-[[(2-oxoazepan-3-yl)amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 134608514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).