4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile

C13H13N5O2S — CID 103506876

IUPAC4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile
SMILESCc1noc(CNc2sc(C(=O)C3CC3)c(N)c2C#N)n1
InChIInChI=1S/C13H13N5O2S/c1-6-17-9(20-18-6)5-16-13-8(4-14)10(15)12(21-13)11(19)7-2-3-7/h7,16H,2-3,5,15H2,1H3
InChIKeyYTTSBRJFVJSXGJ-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.10
Rot. Bonds5

About 4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile

4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile (PubChem CID 103506876) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile
PubChem CID103506876
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile
SMILESCc1noc(CNc2sc(C(=O)C3CC3)c(N)c2C#N)n1
InChIInChI=1S/C13H13N5O2S/c1-6-17-9(20-18-6)5-16-13-8(4-14)10(15)12(21-13)11(19)7-2-3-7/h7,16H,2-3,5,15H2,1H3
InChIKeyYTTSBRJFVJSXGJ-UHFFFAOYSA-N
XLogP2.10
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-(cyclopropanecarbonyl)-2-(1,2,4-oxadiazol-3-ylmethylamino)thiophene-3-carbonitrile
CID 106412944
3-amino-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-propan-2-yloxythiophene-2-carboxamide
CID 103506863
3-amino-2-N-methyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-2,4-dicarboxamide
CID 103506882
5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile
CID 103426505
5-acetyl-4-amino-2-[(4-methylphenyl)methylamino]thiophene-3-carbonitrile
CID 103426327
4-amino-5-(cyclopropanecarbonyl)-2-[methyl(2-methylpropyl)amino]thiophene-3-carbonitrile
CID 103421117
4-amino-2-[(4-hydroxycyclohexyl)amino]-5-propanoylthiophene-3-carbonitrile
CID 103424692
4-methyl-5-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-thiazole-3,5-diamine
CID 103359201
5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile
CID 106029461
methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 103506199
ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate
CID 107416210
4-amino-2-[(1-methylpiperidin-4-yl)amino]-5-propanoylthiophene-3-carbonitrile
CID 103427387

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile (CID 103506876) is 4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile is Cc1noc(CNc2sc(C(=O)C3CC3)c(N)c2C#N)n1.
What is the InChIKey of 4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile?
The InChIKey is YTTSBRJFVJSXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-6-17-9(20-18-6)5-16-13-8(4-14)10(15)12(21-13)11(19)7-2-3-7/h7,16H,2-3,5,15H2,1H3.
What are the key properties of 4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile?
4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile has a molecular weight of 303.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(cyclopropanecarbonyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]thiophene-3-carbonitrile is sourced from PubChem (CID 103506876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).