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

C22H27N5O4S — CID 59001442

IUPACN-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCCC(O)C2)nn3C(C)(C)C)cc1
InChIInChI=1S/C22H27N5O4S/c1-22(2,3)27-18-17(16(25-27)20(30)26-11-5-6-14(28)12-26)32-21(23-18)24-19(29)13-7-9-15(31-4)10-8-13/h7-10,14,28H,5-6,11-12H2,1-4H3,(H,23,24,29)
InChIKeyZGWKXJNWGBFHFO-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.11
Rot. Bonds4

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

N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide (PubChem CID 59001442) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
PubChem CID59001442
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCCC(O)C2)nn3C(C)(C)C)cc1
InChIInChI=1S/C22H27N5O4S/c1-22(2,3)27-18-17(16(25-27)20(30)26-11-5-6-14(28)12-26)32-21(23-18)24-19(29)13-7-9-15(31-4)10-8-13/h7-10,14,28H,5-6,11-12H2,1-4H3,(H,23,24,29)
InChIKeyZGWKXJNWGBFHFO-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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Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide (CID 59001442) is N-[1-tert-butyl-3-(3-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-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCCC(O)C2)nn3C(C)(C)C)cc1.
What is the InChIKey of N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide?
The InChIKey is ZGWKXJNWGBFHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-22(2,3)27-18-17(16(25-27)20(30)26-11-5-6-14(28)12-26)32-21(23-18)24-19(29)13-7-9-15(31-4)10-8-13/h7-10,14,28H,5-6,11-12H2,1-4H3,(H,23,24,29).
What are the key properties of N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide?
N-[1-tert-butyl-3-(3-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-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 59001442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).