4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide

C13H18N4O2S — CID 107409265

IUPAC4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide
SMILESCC1(O)CCCN(c2sc(C#N)c(N)c2C(N)=O)CC1
InChIInChI=1S/C13H18N4O2S/c1-13(19)3-2-5-17(6-4-13)12-9(11(16)18)10(15)8(7-14)20-12/h19H,2-6,15H2,1H3,(H2,16,18)
InChIKeyMWVBNFRZKZAHPA-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.04
Rot. Bonds2

About 4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide

4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide (PubChem CID 107409265) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide
PubChem CID107409265
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide
SMILESCC1(O)CCCN(c2sc(C#N)c(N)c2C(N)=O)CC1
InChIInChI=1S/C13H18N4O2S/c1-13(19)3-2-5-17(6-4-13)12-9(11(16)18)10(15)8(7-14)20-12/h19H,2-6,15H2,1H3,(H2,16,18)
InChIKeyMWVBNFRZKZAHPA-UHFFFAOYSA-N
XLogP1.04
TPSA116.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)thiophene-2,4-dicarboxamide
CID 103506605
4-amino-5-cyano-2-(3-methoxypiperidin-1-yl)thiophene-3-carboxamide
CID 103507608
4-amino-5-cyano-2-[4-[(dimethylamino)methyl]piperidin-1-yl]thiophene-3-carboxamide
CID 103526437
5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103505534
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
4-amino-2-(3-hydroxy-3-methylpiperidin-1-yl)-5-propanoylthiophene-3-carboxamide
CID 103506544
5-acetyl-4-amino-2-(3,3-dimethylpiperidin-1-yl)thiophene-3-carboxamide
CID 103422547
3-amino-4-cyano-5-(4,4-dimethylazepan-1-yl)thiophene-2-carboxamide
CID 103422771
methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate
CID 103420612
methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 107409250
3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile
CID 103417287
5-acetyl-4-amino-2-piperidin-1-ylthiophene-3-carboxamide
CID 103419870

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide?
The IUPAC name of 4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide (CID 107409265) is 4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide?
The canonical SMILES for 4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide is CC1(O)CCCN(c2sc(C#N)c(N)c2C(N)=O)CC1.
What is the InChIKey of 4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide?
The InChIKey is MWVBNFRZKZAHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-13(19)3-2-5-17(6-4-13)12-9(11(16)18)10(15)8(7-14)20-12/h19H,2-6,15H2,1H3,(H2,16,18).
What are the key properties of 4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide?
4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide is sourced from PubChem (CID 107409265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).