4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine

C11H20N4O2S2 — CID 106029236

IUPAC4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCC1CCCN1C
InChIInChI=1S/C11H20N4O2S2/c1-3-19(16,17)9-10(12)14-18-11(9)13-7-8-5-4-6-15(8)2/h8,13H,3-7H2,1-2H3,(H2,12,14)
InChIKeyJFIXFIIUPKNTHQ-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.02
Rot. Bonds5

About 4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine

4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine (PubChem CID 106029236) has the molecular formula C11H20N4O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine
PubChem CID106029236
Molecular FormulaC11H20N4O2S2
Molecular Weight304.44 g/mol
Exact Mass304.10
IUPAC Name4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCC1CCCN1C
InChIInChI=1S/C11H20N4O2S2/c1-3-19(16,17)9-10(12)14-18-11(9)13-7-8-5-4-6-15(8)2/h8,13H,3-7H2,1-2H3,(H2,12,14)
InChIKeyJFIXFIIUPKNTHQ-UHFFFAOYSA-N
XLogP1.02
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethylsulfonyl-5-N-[(4-methylcyclohexyl)methyl]-1,2-thiazole-3,5-diamine
CID 103361172
5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103359429
4-ethylsulfonyl-5-N-(thiolan-3-ylmethyl)-1,2-thiazole-3,5-diamine
CID 107299141
4-ethylsulfonyl-5-N-(2-methylpropyl)-1,2-thiazole-3,5-diamine
CID 103363342
4-ethylsulfonyl-5-N-piperidin-1-yl-1,2-thiazole-3,5-diamine
CID 103364864
5-N-(3-cyclopropylpropyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103365719
5-N-(1-ethylpiperidin-4-yl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103359345
4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103363369
4-ethylsulfonyl-5-N-[(2-methylthiolan-2-yl)methyl]-1,2-thiazole-3,5-diamine
CID 103364732
5-N-(cyclopropylmethyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine
CID 103382331
4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106027245
5-N-(1-cyclohexylethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103360972

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine (CID 106029236) is 4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1NCC1CCCN1C.
What is the InChIKey of 4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine?
The InChIKey is JFIXFIIUPKNTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S2/c1-3-19(16,17)9-10(12)14-18-11(9)13-7-8-5-4-6-15(8)2/h8,13H,3-7H2,1-2H3,(H2,12,14).
What are the key properties of 4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine?
4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 304.44 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 106029236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).