N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide

C22H27N5O4S — CID 59001494

IUPACN-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC(O)CC2)nn3C(C)(C)C)cc1
InChIInChI=1S/C22H27N5O4S/c1-22(2,3)27-18-17(16(25-27)20(30)26-11-9-14(28)10-12-26)32-21(23-18)24-19(29)13-5-7-15(31-4)8-6-13/h5-8,14,28H,9-12H2,1-4H3,(H,23,24,29)
InChIKeyJHIVHHVIIWBQRI-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.11
Rot. Bonds4

About N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide

N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide (PubChem CID 59001494) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
PubChem CID59001494
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC(O)CC2)nn3C(C)(C)C)cc1
InChIInChI=1S/C22H27N5O4S/c1-22(2,3)27-18-17(16(25-27)20(30)26-11-9-14(28)10-12-26)32-21(23-18)24-19(29)13-5-7-15(31-4)8-6-13/h5-8,14,28H,9-12H2,1-4H3,(H,23,24,29)
InChIKeyJHIVHHVIIWBQRI-UHFFFAOYSA-N
XLogP3.11
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
CID 59001442
N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
CID 59001226
N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
CID 59001190
1-tert-butyl-5-[(4-methoxybenzoyl)amino]-N-methyl-N-[(1R,2R)-2-morpholin-4-ylcyclohexyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001480
N-[1-tert-butyl-3-(pyrrolidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
CID 59001282
N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
CID 59001575
N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide
CID 59001200
N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
CID 59001383
4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
CID 59001598
1-tert-butyl-5-[(4-methylbenzoyl)amino]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001206
N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
CID 11720358
1-cyclohexyl-5-[(4-methoxybenzoyl)amino]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
CID 59001193

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide (CID 59001494) is N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC(O)CC2)nn3C(C)(C)C)cc1.
What is the InChIKey of N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide?
The InChIKey is JHIVHHVIIWBQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-22(2,3)27-18-17(16(25-27)20(30)26-11-9-14(28)10-12-26)32-21(23-18)24-19(29)13-5-7-15(31-4)8-6-13/h5-8,14,28H,9-12H2,1-4H3,(H,23,24,29).
What are the key properties of N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide?
N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide has a molecular weight of 457.56 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 59001494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).