(4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

C17H24N6OS — CID 46883175

IUPAC(4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H24N6OS/c18-8-16-12-25-13-22(16)17(24)11-23(19)15-3-6-21(7-4-15)10-14-2-1-5-20-9-14/h1-2,5,9,15-16H,3-4,6-7,10-13,19H2/t16-/m1/s1
InChIKeyHCMTXDYDXNVLMO-MRXNPFEDSA-N
MW360.49 g/mol
LogP0.65
Rot. Bonds5

About (4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

(4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 46883175) has the molecular formula C17H24N6OS and a molecular weight of 360.49 g/mol. Its IUPAC name is (4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID46883175
Molecular FormulaC17H24N6OS
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Name(4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H24N6OS/c18-8-16-12-25-13-22(16)17(24)11-23(19)15-3-6-21(7-4-15)10-14-2-1-5-20-9-14/h1-2,5,9,15-16H,3-4,6-7,10-13,19H2/t16-/m1/s1
InChIKeyHCMTXDYDXNVLMO-MRXNPFEDSA-N
XLogP0.65
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 46883175) is (4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is HCMTXDYDXNVLMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24N6OS/c18-8-16-12-25-13-22(16)17(24)11-23(19)15-3-6-21(7-4-15)10-14-2-1-5-20-9-14/h1-2,5,9,15-16H,3-4,6-7,10-13,19H2/t16-/m1/s1.
What are the key properties of (4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
(4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 360.49 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[amino-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 46883175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).