N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide

C20H26N6OS — CID 52947701

IUPACN-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2nccc(/C(C#N)=C3\NC(C(C)(C)C)=CS3)n2)CC1
InChIInChI=1S/C20H26N6OS/c1-20(2,3)16-12-28-18(24-16)14(11-21)15-5-8-22-19(23-15)25-17(27)13-6-9-26(4)10-7-13/h5,8,12-13,24H,6-7,9-10H2,1-4H3,(H,22,23,25,27)/b18-14+
InChIKeyYIGNXBOVBHLXAH-NBVRZTHBSA-N
MW398.54 g/mol
LogP3.17
Rot. Bonds3

About N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide

N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 52947701) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide
PubChem CID52947701
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC NameN-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2nccc(/C(C#N)=C3\NC(C(C)(C)C)=CS3)n2)CC1
InChIInChI=1S/C20H26N6OS/c1-20(2,3)16-12-28-18(24-16)14(11-21)15-5-8-22-19(23-15)25-17(27)13-6-9-26(4)10-7-13/h5,8,12-13,24H,6-7,9-10H2,1-4H3,(H,22,23,25,27)/b18-14+
InChIKeyYIGNXBOVBHLXAH-NBVRZTHBSA-N
XLogP3.17
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.17
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 N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide (CID 52947701) is N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)Nc2nccc(/C(C#N)=C3\NC(C(C)(C)C)=CS3)n2)CC1.
What is the InChIKey of N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide?
The InChIKey is YIGNXBOVBHLXAH-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-20(2,3)16-12-28-18(24-16)14(11-21)15-5-8-22-19(23-15)25-17(27)13-6-9-26(4)10-7-13/h5,8,12-13,24H,6-7,9-10H2,1-4H3,(H,22,23,25,27)/b18-14+.
What are the key properties of N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide?
N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 398.54 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 52947701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).