N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide

C20H26N6OS — CID 56836328

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2csc(C(C)(C)C)n2)c1
InChIInChI=1S/C20H26N6OS/c1-12-6-17(21)24-13(2)16(12)8-22-18(27)14-7-23-26(9-14)10-15-11-28-19(25-15)20(3,4)5/h6-7,9,11H,8,10H2,1-5H3,(H2,21,24)(H,22,27)
InChIKeyXXOBCKZLTYYIFO-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.21
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide (PubChem CID 56836328) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
PubChem CID56836328
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2csc(C(C)(C)C)n2)c1
InChIInChI=1S/C20H26N6OS/c1-12-6-17(21)24-13(2)16(12)8-22-18(27)14-7-23-26(9-14)10-15-11-28-19(25-15)20(3,4)5/h6-7,9,11H,8,10H2,1-5H3,(H2,21,24)(H,22,27)
InChIKeyXXOBCKZLTYYIFO-UHFFFAOYSA-N
XLogP3.21
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide (CID 56836328) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2csc(C(C)(C)C)n2)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is XXOBCKZLTYYIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-12-6-17(21)24-13(2)16(12)8-22-18(27)14-7-23-26(9-14)10-15-11-28-19(25-15)20(3,4)5/h6-7,9,11H,8,10H2,1-5H3,(H2,21,24)(H,22,27).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 398.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 56836328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).