(4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile

C14H25N5O3S2 — CID 46883049

IUPAC(4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCCNN(CC(=O)N1CSC[C@H]1C#N)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H25N5O3S2/c1-3-16-19(9-14(20)18-11-23-10-13(18)8-15)12-4-6-17(7-5-12)24(2,21)22/h12-13,16H,3-7,9-11H2,1-2H3/t13-/m1/s1
InChIKeySPDONMDYRHJHNE-CYBMUJFWSA-N
MW375.52 g/mol
LogP-0.34
Rot. Bonds6

About (4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile

(4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 46883049) has the molecular formula C14H25N5O3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID46883049
Molecular FormulaC14H25N5O3S2
Molecular Weight375.52 g/mol
Exact Mass375.14
IUPAC Name(4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESCCNN(CC(=O)N1CSC[C@H]1C#N)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H25N5O3S2/c1-3-16-19(9-14(20)18-11-23-10-13(18)8-15)12-4-6-17(7-5-12)24(2,21)22/h12-13,16H,3-7,9-11H2,1-2H3/t13-/m1/s1
InChIKeySPDONMDYRHJHNE-CYBMUJFWSA-N
XLogP-0.34
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 46883049) is (4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile is CCNN(CC(=O)N1CSC[C@H]1C#N)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is SPDONMDYRHJHNE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H25N5O3S2/c1-3-16-19(9-14(20)18-11-23-10-13(18)8-15)12-4-6-17(7-5-12)24(2,21)22/h12-13,16H,3-7,9-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
(4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 375.52 g/mol, XLogP of -0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[ethylamino-(1-methylsulfonylpiperidin-4-yl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 46883049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).