4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide

C21H26N6O3S — CID 59001598

IUPAC4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
SMILESCC(C)(C)n1nc(C(=O)N2CCC[C@H]2CO)c2sc(NC(=O)c3ccc(N)cc3)nc21
InChIInChI=1S/C21H26N6O3S/c1-21(2,3)27-17-16(15(25-27)19(30)26-10-4-5-14(26)11-28)31-20(23-17)24-18(29)12-6-8-13(22)9-7-12/h6-9,14,28H,4-5,10-11,22H2,1-3H3,(H,23,24,29)/t14-/m0/s1
InChIKeyQNLWMXLLGUUFKR-AWEZNQCLSA-N
MW442.55 g/mol
LogP2.68
Rot. Bonds4

About 4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide

4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide (PubChem CID 59001598) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
PubChem CID59001598
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
SMILESCC(C)(C)n1nc(C(=O)N2CCC[C@H]2CO)c2sc(NC(=O)c3ccc(N)cc3)nc21
InChIInChI=1S/C21H26N6O3S/c1-21(2,3)27-17-16(15(25-27)19(30)26-10-4-5-14(26)11-28)31-20(23-17)24-18(29)12-6-8-13(22)9-7-12/h6-9,14,28H,4-5,10-11,22H2,1-3H3,(H,23,24,29)/t14-/m0/s1
InChIKeyQNLWMXLLGUUFKR-AWEZNQCLSA-N
XLogP2.68
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
CID 59001383
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-[1-tert-butyl-3-[(2S)-2-[(3-hydroxypyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
CID 59001440
N-[1-tert-butyl-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-methylbenzamide
CID 59001612
N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
CID 59001442
4-(hydroxymethyl)-N-[3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-prop-1-en-2-ylpyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
CID 89321070
N-[1-tert-butyl-3-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
CID 59001494
N-[1-tert-butyl-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
CID 59001226
1-tert-butyl-5-[(4-methylbenzoyl)amino]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001206
N-[1-tert-butyl-3-(pyrrolidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
CID 59001282
3-chloro-4-methyl-N-[1-prop-1-en-2-yl-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
CID 89320909

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?
The IUPAC name of 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) is 4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide.
What is the SMILES notation for 4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?
The canonical SMILES for 4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide is CC(C)(C)n1nc(C(=O)N2CCC[C@H]2CO)c2sc(NC(=O)c3ccc(N)cc3)nc21.
What is the InChIKey of 4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?
The InChIKey is QNLWMXLLGUUFKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-21(2,3)27-17-16(15(25-27)19(30)26-10-4-5-14(26)11-28)31-20(23-17)24-18(29)12-6-8-13(22)9-7-12/h6-9,14,28H,4-5,10-11,22H2,1-3H3,(H,23,24,29)/t14-/m0/s1.
What are the key properties of 4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?
4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide has a molecular weight of 442.55 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-tert-butyl-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide is sourced from PubChem (CID 59001598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).