N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide

C26H30N4O2S — CID 51701060

IUPACN-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide
SMILESCCOc1ccc(-c2csc(-c3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)n(C)n3)n2)cc1
InChIInChI=1S/C26H30N4O2S/c1-3-32-20-6-4-19(5-7-20)22-15-33-24(27-22)21-11-23(30(2)29-21)28-25(31)26-12-16-8-17(13-26)10-18(9-16)14-26/h4-7,11,15-18H,3,8-10,12-14H2,1-2H3,(H,28,31)
InChIKeyBYSSPBOWUMYMPB-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.76
Rot. Bonds6

About N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide

N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide (PubChem CID 51701060) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide
PubChem CID51701060
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide
SMILESCCOc1ccc(-c2csc(-c3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)n(C)n3)n2)cc1
InChIInChI=1S/C26H30N4O2S/c1-3-32-20-6-4-19(5-7-20)22-15-33-24(27-22)21-11-23(30(2)29-21)28-25(31)26-12-16-8-17(13-26)10-18(9-16)14-26/h4-7,11,15-18H,3,8-10,12-14H2,1-2H3,(H,28,31)
InChIKeyBYSSPBOWUMYMPB-UHFFFAOYSA-N
XLogP5.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]adamantane-1-carboxamide
CID 5034381
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 7948017
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 4577236
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]adamantane-1-carboxamide
CID 32937893
N-[(2S)-4-[4-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 8750846
N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide
CID 5138188
4,5-dibromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 19205233
N-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558378
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-ethylphenyl)acetamide
CID 43951157
2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1186581
3-amino-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119711312

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide (CID 51701060) is N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide is CCOc1ccc(-c2csc(-c3cc(NC(=O)C45CC6CC(CC(C6)C4)C5)n(C)n3)n2)cc1.
What is the InChIKey of N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide?
The InChIKey is BYSSPBOWUMYMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-3-32-20-6-4-19(5-7-20)22-15-33-24(27-22)21-11-23(30(2)29-21)28-25(31)26-12-16-8-17(13-26)10-18(9-16)14-26/h4-7,11,15-18H,3,8-10,12-14H2,1-2H3,(H,28,31).
What are the key properties of N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide?
N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]adamantane-1-carboxamide is sourced from PubChem (CID 51701060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).