(3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine

C14H22N4O2S2 — CID 95119949

IUPAC(3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=C[C@H](NCc2cnn(CCN3CCSCC3)c2)C1
InChIInChI=1S/C14H22N4O2S2/c19-22(20)8-1-14(12-22)15-9-13-10-16-18(11-13)3-2-17-4-6-21-7-5-17/h1,8,10-11,14-15H,2-7,9,12H2/t14-/m0/s1
InChIKeyGHARPWDLMBEINN-AWEZNQCLSA-N
MW342.49 g/mol
LogP0.33
Rot. Bonds6

About (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine

(3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine (PubChem CID 95119949) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine
PubChem CID95119949
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC Name(3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=C[C@H](NCc2cnn(CCN3CCSCC3)c2)C1
InChIInChI=1S/C14H22N4O2S2/c19-22(20)8-1-14(12-22)15-9-13-10-16-18(11-13)3-2-17-4-6-21-7-5-17/h1,8,10-11,14-15H,2-7,9,12H2/t14-/m0/s1
InChIKeyGHARPWDLMBEINN-AWEZNQCLSA-N
XLogP0.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine with MolForge

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Related Compounds

1-(2-thiomorpholin-4-ylethyl)pyrazol-4-amine
CID 62137692
1,1-dioxo-N-(1,2,5-thiadiazol-3-ylmethyl)-2,3-dihydrothiophen-3-amine
CID 130815320
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 99972089
3-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103255034
N-[(1-ethylpyrazol-4-yl)methyl]-1-propylpiperidin-4-amine
CID 62127257
1-methyl-N-[(1-propylpyrazol-4-yl)methyl]piperidin-3-amine
CID 113237556
2-[4-[(2-adamantylamino)methyl]pyrazol-1-yl]ethanol
CID 64829200
N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 61348494
4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxamide
CID 64829980
2-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyrazol-1-yl]ethanol
CID 64830590
1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
CID 49119029
N-[(1-heptylpyrazol-4-yl)methyl]cyclopropanamine
CID 55110496

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine?
The IUPAC name of (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine (CID 95119949) is (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine?
The canonical SMILES for (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine is O=S1(=O)C=C[C@H](NCc2cnn(CCN3CCSCC3)c2)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine?
The InChIKey is GHARPWDLMBEINN-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c19-22(20)8-1-14(12-22)15-9-13-10-16-18(11-13)3-2-17-4-6-21-7-5-17/h1,8,10-11,14-15H,2-7,9,12H2/t14-/m0/s1.
What are the key properties of (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine?
(3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine has a molecular weight of 342.49 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-[[1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methyl]-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 95119949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).