(4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile

C17H27N3OS — CID 11631155

IUPAC(4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#C[C@@H]1CSCN1C(=O)CNC1CCC2(CCCCC2)CC1
InChIInChI=1S/C17H27N3OS/c18-10-15-12-22-13-20(15)16(21)11-19-14-4-8-17(9-5-14)6-2-1-3-7-17/h14-15,19H,1-9,11-13H2/t15-/m1/s1
InChIKeyZFFBINYAPHWTMN-OAHLLOKOSA-N
MW321.49 g/mol
LogP2.89
Rot. Bonds3

About (4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile

(4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 11631155) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is (4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID11631155
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name(4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#C[C@@H]1CSCN1C(=O)CNC1CCC2(CCCCC2)CC1
InChIInChI=1S/C17H27N3OS/c18-10-15-12-22-13-20(15)16(21)11-19-14-4-8-17(9-5-14)6-2-1-3-7-17/h14-15,19H,1-9,11-13H2/t15-/m1/s1
InChIKeyZFFBINYAPHWTMN-OAHLLOKOSA-N
XLogP2.89
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile (CID 11631155) is (4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile is N#C[C@@H]1CSCN1C(=O)CNC1CCC2(CCCCC2)CC1.
What is the InChIKey of (4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is ZFFBINYAPHWTMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3OS/c18-10-15-12-22-13-20(15)16(21)11-19-14-4-8-17(9-5-14)6-2-1-3-7-17/h14-15,19H,1-9,11-13H2/t15-/m1/s1.
What are the key properties of (4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile?
(4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 321.49 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-(spiro[5.5]undecan-3-ylamino)acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 11631155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).