4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide

C11H19N3O2S — CID 106152545

IUPAC4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide
SMILESCSC(CO)C(C)NC(=O)c1cc(N)cn1C
InChIInChI=1S/C11H19N3O2S/c1-7(10(6-15)17-3)13-11(16)9-4-8(12)5-14(9)2/h4-5,7,10,15H,6,12H2,1-3H3,(H,13,16)
InChIKeyJTNIJXJZXXIYAQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.45
Rot. Bonds5

About 4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide

4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide (PubChem CID 106152545) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide
PubChem CID106152545
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide
SMILESCSC(CO)C(C)NC(=O)c1cc(N)cn1C
InChIInChI=1S/C11H19N3O2S/c1-7(10(6-15)17-3)13-11(16)9-4-8(12)5-14(9)2/h4-5,7,10,15H,6,12H2,1-3H3,(H,13,16)
InChIKeyJTNIJXJZXXIYAQ-UHFFFAOYSA-N
XLogP0.45
TPSA80.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-propylpyrrole-2-carboxamide
CID 106152436
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylpyrazole-3-carboxamide
CID 103801486
4-amino-N-[1-(dimethylamino)propan-2-yl]-1-methylpyrrole-2-carboxamide
CID 82945823
4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylthiophene-2-carboxamide
CID 114150699
5-amino-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methylbenzamide
CID 106152505
5-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-2-carboxamide
CID 106152400
3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 114150738
4-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methylpyrrole-2-carboxamide
CID 107861847
4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide
CID 130551753
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798809
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 103798681
2,6-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 103801255

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide (CID 106152545) is 4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide is CSC(CO)C(C)NC(=O)c1cc(N)cn1C.
What is the InChIKey of 4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide?
The InChIKey is JTNIJXJZXXIYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-7(10(6-15)17-3)13-11(16)9-4-8(12)5-14(9)2/h4-5,7,10,15H,6,12H2,1-3H3,(H,13,16).
What are the key properties of 4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide?
4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide has a molecular weight of 257.36 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 106152545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).