(2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile

C21H25N3O2S — CID 10339938

IUPAC(2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1
InChIInChI=1S/C21H25N3O2S/c22-12-18-6-3-9-23(18)21(26)19-13-27-14-24(19)20(25)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,15,18-19H,3,6-11,13-14H2/t15-,18-,19-/m0/s1
InChIKeyJSVXZUVJGWNNSX-SNRMKQJTSA-N
MW383.52 g/mol
LogP2.60
Rot. Bonds3

About (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 10339938) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID10339938
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1
InChIInChI=1S/C21H25N3O2S/c22-12-18-6-3-9-23(18)21(26)19-13-27-14-24(19)20(25)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,15,18-19H,3,6-11,13-14H2/t15-,18-,19-/m0/s1
InChIKeyJSVXZUVJGWNNSX-SNRMKQJTSA-N
XLogP2.60
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile (CID 10339938) is (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is JSVXZUVJGWNNSX-SNRMKQJTSA-N. The full InChI is InChI=1S/C21H25N3O2S/c22-12-18-6-3-9-23(18)21(26)19-13-27-14-24(19)20(25)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,15,18-19H,3,6-11,13-14H2/t15-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 383.52 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10339938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).