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

C13H24N4O2S2 — CID 103359429

IUPAC5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCCN1CCCCCC1
InChIInChI=1S/C13H24N4O2S2/c1-2-21(18,19)11-12(14)16-20-13(11)15-7-10-17-8-5-3-4-6-9-17/h15H,2-10H2,1H3,(H2,14,16)
InChIKeyVOGCASIIHHPRAL-UHFFFAOYSA-N
MW332.50 g/mol
LogP1.81
Rot. Bonds6

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

5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine (PubChem CID 103359429) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
PubChem CID103359429
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Name5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCCN1CCCCCC1
InChIInChI=1S/C13H24N4O2S2/c1-2-21(18,19)11-12(14)16-20-13(11)15-7-10-17-8-5-3-4-6-9-17/h15H,2-10H2,1H3,(H2,14,16)
InChIKeyVOGCASIIHHPRAL-UHFFFAOYSA-N
XLogP1.81
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(2-morpholin-4-ylethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 103363694
4-ethylsulfonyl-5-N-piperidin-1-yl-1,2-thiazole-3,5-diamine
CID 103364864
5-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-methylsulfonyl-1,2-thiazole-3,5-diamine
CID 103383159
4-ethylsulfonyl-5-N-(1-piperidin-1-ylpropan-2-yl)-1,2-thiazole-3,5-diamine
CID 103360047
ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 103378467
4-ethylsulfonyl-5-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-thiazole-3,5-diamine
CID 106029236
5-N-(3-cyclopropylpropyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103365719
4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103363369
4-ethylsulfonyl-5-N-(2-methylpropyl)-1,2-thiazole-3,5-diamine
CID 103363342
5-N-(1-ethylpiperidin-4-yl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103359345
4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine
CID 103360335
5-N-(2-piperidin-1-ylethyl)-4-pyridin-4-yl-1,2-thiazole-3,5-diamine
CID 103360163

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine (CID 103359429) is 5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1NCCN1CCCCCC1.
What is the InChIKey of 5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
The InChIKey is VOGCASIIHHPRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-2-21(18,19)11-12(14)16-20-13(11)15-7-10-17-8-5-3-4-6-9-17/h15H,2-10H2,1H3,(H2,14,16).
What are the key properties of 5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine?
5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine has a molecular weight of 332.50 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103359429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).