4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide

C14H21N3O3S — CID 103421788

IUPAC4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide
SMILESCCC(=O)c1sc(N2CCCOCC2)c(C(=O)NC)c1N
InChIInChI=1S/C14H21N3O3S/c1-3-9(18)12-11(15)10(13(19)16-2)14(21-12)17-5-4-7-20-8-6-17/h3-8,15H2,1-2H3,(H,16,19)
InChIKeyFOPPOCGVYRQXJB-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.51
Rot. Bonds4

About 4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide

4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide (PubChem CID 103421788) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide
PubChem CID103421788
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide
SMILESCCC(=O)c1sc(N2CCCOCC2)c(C(=O)NC)c1N
InChIInChI=1S/C14H21N3O3S/c1-3-9(18)12-11(15)10(13(19)16-2)14(21-12)17-5-4-7-20-8-6-17/h3-8,15H2,1-2H3,(H,16,19)
InChIKeyFOPPOCGVYRQXJB-UHFFFAOYSA-N
XLogP1.51
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide?
The IUPAC name of 4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide (CID 103421788) is 4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide.
What is the SMILES notation for 4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide?
The canonical SMILES for 4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide is CCC(=O)c1sc(N2CCCOCC2)c(C(=O)NC)c1N.
What is the InChIKey of 4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide?
The InChIKey is FOPPOCGVYRQXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-9(18)12-11(15)10(13(19)16-2)14(21-12)17-5-4-7-20-8-6-17/h3-8,15H2,1-2H3,(H,16,19).
What are the key properties of 4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide?
4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-2-(1,4-oxazepan-4-yl)-5-propanoylthiophene-3-carboxamide is sourced from PubChem (CID 103421788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).