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

C24H26N4O2S — CID 4862898

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C24H26N4O2S/c29-22(20-6-7-28(27-20)15-30-19-4-2-1-3-5-19)26-23-25-21(14-31-23)24-11-16-8-17(12-24)10-18(9-16)13-24/h1-7,14,16-18H,8-13,15H2,(H,25,26,29)
InChIKeyVAALHHIMPXOBTR-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.10
Rot. Bonds6

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

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide (PubChem CID 4862898) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
PubChem CID4862898
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C24H26N4O2S/c29-22(20-6-7-28(27-20)15-30-19-4-2-1-3-5-19)26-23-25-21(14-31-23)24-11-16-8-17(12-24)10-18(9-16)13-24/h1-7,14,16-18H,8-13,15H2,(H,25,26,29)
InChIKeyVAALHHIMPXOBTR-UHFFFAOYSA-N
XLogP5.10
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19581490
N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 98161330
N-(1-adamantyl)-N-methyl-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19278645
1-[(4-chlorophenoxy)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 4774579
1-(phenoxymethyl)-N-pyridin-4-ylpyrazole-3-carboxamide
CID 19271051
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273587
N-(5-chloro-2-hydroxyphenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271046
N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19276504
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(dimethylamino)acetamide
CID 42597776
[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium
CID 4205633
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 24575834
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 19575135

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide (CID 4862898) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide is O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccn(COc2ccccc2)n1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The InChIKey is VAALHHIMPXOBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c29-22(20-6-7-28(27-20)15-30-19-4-2-1-3-5-19)26-23-25-21(14-31-23)24-11-16-8-17(12-24)10-18(9-16)13-24/h1-7,14,16-18H,8-13,15H2,(H,25,26,29).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4862898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).