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

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Related Compounds

1-[3-amino-5-(ethylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103424424
3-amino-5-[(4-methylcyclohexyl)amino]-4-methylsulfonylthiophene-2-carboxamide
CID 103426574
1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103525894
1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103424294
3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide
CID 103525965
1-[3-amino-5-(cyclopentylamino)-4-cyclopropylthiophen-2-yl]propan-1-one
CID 103423911
1-[3-amino-5-(cyclobutylamino)-4-cyclopropylthiophen-2-yl]propan-1-one
CID 103525907
4-amino-2-(cycloheptylamino)-5-propanoylthiophene-3-carboxamide
CID 103427111
1-[3-amino-5-[(4,4-dimethylcyclohexyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103508116
1-[3-amino-5-(cyclohexylamino)-4-methoxythiophen-2-yl]propan-1-one
CID 103423034
4-amino-2-[(4-hydroxycyclohexyl)amino]-5-propanoylthiophene-3-carboxamide
CID 103424714
3-amino-4-cyclopropyl-N-ethyl-5-(piperidin-4-ylamino)thiophene-2-carboxamide
CID 103525554

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).