N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide

C22H28N6O2S — CID 59001383

IUPACN-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2CN)nn3C(C)(C)C)cc1
InChIInChI=1S/C22H28N6O2S/c1-13-7-9-14(10-8-13)19(29)25-21-24-18-17(31-21)16(26-28(18)22(2,3)4)20(30)27-11-5-6-15(27)12-23/h7-10,15H,5-6,11-12,23H2,1-4H3,(H,24,25,29)/t15-/m0/s1
InChIKeyBKYADPCOEUBGRK-HNNXBMFYSA-N
MW440.57 g/mol
LogP3.37
Rot. Bonds4

About N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide

N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide (PubChem CID 59001383) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
PubChem CID59001383
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2CN)nn3C(C)(C)C)cc1
InChIInChI=1S/C22H28N6O2S/c1-13-7-9-14(10-8-13)19(29)25-21-24-18-17(31-21)16(26-28(18)22(2,3)4)20(30)27-11-5-6-15(27)12-23/h7-10,15H,5-6,11-12,23H2,1-4H3,(H,24,25,29)/t15-/m0/s1
InChIKeyBKYADPCOEUBGRK-HNNXBMFYSA-N
XLogP3.37
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
CID 59001440
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
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-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-methylbenzamide
CID 59001612
1-tert-butyl-N-[(2R)-2-hydroxypropyl]-5-[(4-methylbenzoyl)amino]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001541
N-[1-tert-butyl-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
CID 59001284
N-[1-tert-butyl-3-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
CID 59001442
N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide
CID 59001365
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
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide (CID 59001383) is N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2CN)nn3C(C)(C)C)cc1.
What is the InChIKey of N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide?
The InChIKey is BKYADPCOEUBGRK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-13-7-9-14(10-8-13)19(29)25-21-24-18-17(31-21)16(26-28(18)22(2,3)4)20(30)27-11-5-6-15(27)12-23/h7-10,15H,5-6,11-12,23H2,1-4H3,(H,24,25,29)/t15-/m0/s1.
What are the key properties of N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide?
N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide has a molecular weight of 440.57 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-tert-butylpyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 59001383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).