1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one

C13H21N3O3S2 — CID 103525531

IUPAC1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC2CCNCC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C13H21N3O3S2/c1-3-9(17)11-10(14)12(21(2,18)19)13(20-11)16-8-4-6-15-7-5-8/h8,15-16H,3-7,14H2,1-2H3
InChIKeyZZBAHTSVXSKMFJ-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.49
Rot. Bonds5

About 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one

1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one (PubChem CID 103525531) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one
PubChem CID103525531
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC2CCNCC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C13H21N3O3S2/c1-3-9(17)11-10(14)12(21(2,18)19)13(20-11)16-8-4-6-15-7-5-8/h8,15-16H,3-7,14H2,1-2H3
InChIKeyZZBAHTSVXSKMFJ-UHFFFAOYSA-N
XLogP1.49
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one (CID 103525531) is 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one is CCC(=O)c1sc(NC2CCNCC2)c(S(C)(=O)=O)c1N.
What is the InChIKey of 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one?
The InChIKey is ZZBAHTSVXSKMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-3-9(17)11-10(14)12(21(2,18)19)13(20-11)16-8-4-6-15-7-5-8/h8,15-16H,3-7,14H2,1-2H3.
What are the key properties of 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one?
1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 103525531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).