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

C13H16N4O2S2 — CID 103359263

IUPAC5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCC2CCS(=O)(=O)C2)c1-c1ccncc1
InChIInChI=1S/C13H16N4O2S2/c14-12-11(10-1-4-15-5-2-10)13(20-17-12)16-7-9-3-6-21(18,19)8-9/h1-2,4-5,9,16H,3,6-8H2,(H2,14,17)
InChIKeyRLFNPNLQXJIQFC-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.63
Rot. Bonds4

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

5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine (PubChem CID 103359263) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine
PubChem CID103359263
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCC2CCS(=O)(=O)C2)c1-c1ccncc1
InChIInChI=1S/C13H16N4O2S2/c14-12-11(10-1-4-15-5-2-10)13(20-17-12)16-7-9-3-6-21(18,19)8-9/h1-2,4-5,9,16H,3,6-8H2,(H2,14,17)
InChIKeyRLFNPNLQXJIQFC-UHFFFAOYSA-N
XLogP1.63
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine with MolForge

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Related Compounds

5-N-(cyclohexylmethyl)-4-phenyl-1,2-thiazole-3,5-diamine
CID 103382843
4-pyridin-3-yl-5-N-(thian-4-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103365325
4-pyridin-4-yl-5-N-(1,3-thiazol-5-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103365701
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95877228
5-N-(2-piperidin-1-ylethyl)-4-pyridin-4-yl-1,2-thiazole-3,5-diamine
CID 103360163
4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81243983
6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine
CID 106947989
5-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3,5-diamine
CID 104534161
4-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]butan-2-ol
CID 103359777
2-[3-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]propoxy]ethanol
CID 106311959
2-[2-[(3-amino-4-pyridin-4-yl-1,2-thiazol-5-yl)amino]ethoxy]ethanol
CID 103360990
4-pyridin-3-yl-5-N-(thiolan-2-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103364491

Frequently Asked Questions

What is the IUPAC name of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine (CID 103359263) is 5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine is Nc1nsc(NCC2CCS(=O)(=O)C2)c1-c1ccncc1.
What is the InChIKey of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine?
The InChIKey is RLFNPNLQXJIQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c14-12-11(10-1-4-15-5-2-10)13(20-17-12)16-7-9-3-6-21(18,19)8-9/h1-2,4-5,9,16H,3,6-8H2,(H2,14,17).
What are the key properties of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine?
5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine has a molecular weight of 324.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103359263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).