3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide

C11H19N5O3S2 — CID 103505871

IUPAC3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide
SMILESCN1CCN(Nc2sc(C(N)=O)c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C11H19N5O3S2/c1-15-3-5-16(6-4-15)14-11-9(21(2,18)19)7(12)8(20-11)10(13)17/h14H,3-6,12H2,1-2H3,(H2,13,17)
InChIKeyLIMANDILONXTEF-UHFFFAOYSA-N
MW333.44 g/mol
LogP-0.59
Rot. Bonds4

About 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide

3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide (PubChem CID 103505871) has the molecular formula C11H19N5O3S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide
PubChem CID103505871
Molecular FormulaC11H19N5O3S2
Molecular Weight333.44 g/mol
Exact Mass333.09
IUPAC Name3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide
SMILESCN1CCN(Nc2sc(C(N)=O)c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C11H19N5O3S2/c1-15-3-5-16(6-4-15)14-11-9(21(2,18)19)7(12)8(20-11)10(13)17/h14H,3-6,12H2,1-2H3,(H2,13,17)
InChIKeyLIMANDILONXTEF-UHFFFAOYSA-N
XLogP-0.59
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-N-(4-methylpiperazin-1-yl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine
CID 103383777
3-amino-5-[(4-methylcyclohexyl)amino]-4-methylsulfonylthiophene-2-carboxamide
CID 103426574
3-amino-5-[(1-methylpyrazol-4-yl)methylamino]-4-methylsulfonylthiophene-2-carboxamide
CID 103507837
ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate
CID 103505852
3-amino-5-[2-(dimethylamino)propylamino]-4-methylsulfonylthiophene-2-carboxamide
CID 103506984
3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103420091
3-amino-5-(2-ethoxyethylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103428586
3-amino-5-[(3-methylcyclopentyl)methylamino]-4-methylsulfonylthiophene-2-carboxamide
CID 107416234
3-amino-4-methylsulfonyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxamide
CID 103506464
3-amino-4-methylsulfonyl-5-(oxolan-3-ylmethylamino)thiophene-2-carboxamide
CID 103507182
3-amino-5-methylsulfanyl-4-methylsulfonylthiophene-2-carboxamide
CID 103526743
1-[3-amino-5-(ethylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103424424

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide (CID 103505871) is 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide is CN1CCN(Nc2sc(C(N)=O)c(N)c2S(C)(=O)=O)CC1.
What is the InChIKey of 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide?
The InChIKey is LIMANDILONXTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S2/c1-15-3-5-16(6-4-15)14-11-9(21(2,18)19)7(12)8(20-11)10(13)17/h14H,3-6,12H2,1-2H3,(H2,13,17).
What are the key properties of 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide?
3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide has a molecular weight of 333.44 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 103505871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).