N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide

C21H28N4OS — CID 4772207

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c1C
InChIInChI=1S/C21H28N4OS/c1-4-25-13(3)18(12(2)24-25)19(26)23-20-22-17(11-27-20)21-8-14-5-15(9-21)7-16(6-14)10-21/h11,14-16H,4-10H2,1-3H3,(H,22,23,26)
InChIKeyAJBKOFAQAQZOHG-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.70
Rot. Bonds4

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 4772207) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
PubChem CID4772207
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c1C
InChIInChI=1S/C21H28N4OS/c1-4-25-13(3)18(12(2)24-25)19(26)23-20-22-17(11-27-20)21-8-14-5-15(9-21)7-16(6-14)10-21/h11,14-16H,4-10H2,1-3H3,(H,22,23,26)
InChIKeyAJBKOFAQAQZOHG-UHFFFAOYSA-N
XLogP4.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide (CID 4772207) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide is CCn1nc(C)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c1C.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is AJBKOFAQAQZOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-4-25-13(3)18(12(2)24-25)19(26)23-20-22-17(11-27-20)21-8-14-5-15(9-21)7-16(6-14)10-21/h11,14-16H,4-10H2,1-3H3,(H,22,23,26).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 4772207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).