(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile

C20H22N6S — CID 11444846

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCN2CCCCC2)n1
InChIInChI=1S/C20H22N6S/c21-14-15(19-24-17-6-2-3-7-18(17)27-19)16-8-9-22-20(25-16)23-10-13-26-11-4-1-5-12-26/h2-3,6-9,24H,1,4-5,10-13H2,(H,22,23,25)/b19-15+
InChIKeyICJYEALBKFLIMA-XDJHFCHBSA-N
MW378.51 g/mol
LogP3.78
Rot. Bonds5

About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 11444846) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID11444846
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCN2CCCCC2)n1
InChIInChI=1S/C20H22N6S/c21-14-15(19-24-17-6-2-3-7-18(17)27-19)16-8-9-22-20(25-16)23-10-13-26-11-4-1-5-12-26/h2-3,6-9,24H,1,4-5,10-13H2,(H,22,23,25)/b19-15+
InChIKeyICJYEALBKFLIMA-XDJHFCHBSA-N
XLogP3.78
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile (CID 11444846) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCN2CCCCC2)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is ICJYEALBKFLIMA-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H22N6S/c21-14-15(19-24-17-6-2-3-7-18(17)27-19)16-8-9-22-20(25-16)23-10-13-26-11-4-1-5-12-26/h2-3,6-9,24H,1,4-5,10-13H2,(H,22,23,25)/b19-15+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 378.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11444846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).