N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide

C18H22N4OS — CID 4769034

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cn1
InChIInChI=1S/C18H22N4OS/c1-22-9-14(8-19-22)16(23)21-17-20-15(10-24-17)18-5-11-2-12(6-18)4-13(3-11)7-18/h8-13H,2-7H2,1H3,(H,20,21,23)
InChIKeyRWERPEGENYWXAZ-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.60
Rot. Bonds3

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

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 4769034) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
PubChem CID4769034
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cn1
InChIInChI=1S/C18H22N4OS/c1-22-9-14(8-19-22)16(23)21-17-20-15(10-24-17)18-5-11-2-12(6-18)4-13(3-11)7-18/h8-13H,2-7H2,1H3,(H,20,21,23)
InChIKeyRWERPEGENYWXAZ-UHFFFAOYSA-N
XLogP3.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.60
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-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide (CID 4769034) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cn1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is RWERPEGENYWXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-22-9-14(8-19-22)16(23)21-17-20-15(10-24-17)18-5-11-2-12(6-18)4-13(3-11)7-18/h8-13H,2-7H2,1H3,(H,20,21,23).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 342.47 g/mol, XLogP of 3.60, 3 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-methylpyrazole-4-carboxamide is sourced from PubChem (CID 4769034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).