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

C24H31N5O3S — CID 59001200

IUPACN-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2COC)nn3C(C)(C)C)cc1
InChIInChI=1S/C24H31N5O3S/c1-6-15-9-11-16(12-10-15)21(30)26-23-25-20-19(33-23)18(27-29(20)24(2,3)4)22(31)28-13-7-8-17(28)14-32-5/h9-12,17H,6-8,13-14H2,1-5H3,(H,25,26,30)/t17-/m0/s1
InChIKeyQSGHLRCWNKAPJC-KRWDZBQOSA-N
MW469.61 g/mol
LogP4.31
Rot. Bonds6

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

N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide (PubChem CID 59001200) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide
PubChem CID59001200
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2COC)nn3C(C)(C)C)cc1
InChIInChI=1S/C24H31N5O3S/c1-6-15-9-11-16(12-10-15)21(30)26-23-25-20-19(33-23)18(27-29(20)24(2,3)4)22(31)28-13-7-8-17(28)14-32-5/h9-12,17H,6-8,13-14H2,1-5H3,(H,25,26,30)/t17-/m0/s1
InChIKeyQSGHLRCWNKAPJC-KRWDZBQOSA-N
XLogP4.31
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-tert-butyl-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-2-methylbenzamide
CID 59001612
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-[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
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-[(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-(3-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
CID 59001442
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-[2-(2-hydroxyethyl)piperidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
CID 59001284
1-tert-butyl-5-[(4-ethylbenzoyl)amino]-N-(pyridin-4-ylmethyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001228
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

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide?
The IUPAC name of N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide (CID 59001200) is N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide.
What is the SMILES notation for N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide?
The canonical SMILES for N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide is CCc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2COC)nn3C(C)(C)C)cc1.
What is the InChIKey of N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide?
The InChIKey is QSGHLRCWNKAPJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-6-15-9-11-16(12-10-15)21(30)26-23-25-20-19(33-23)18(27-29(20)24(2,3)4)22(31)28-13-7-8-17(28)14-32-5/h9-12,17H,6-8,13-14H2,1-5H3,(H,25,26,30)/t17-/m0/s1.
What are the key properties of N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide?
N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide has a molecular weight of 469.61 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-ethylbenzamide is sourced from PubChem (CID 59001200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).