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

C24H32N6O2S — CID 59001575

IUPACN-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2CN(C)C)nn3C(C)(C)C)cc1
InChIInChI=1S/C24H32N6O2S/c1-15-9-11-16(12-10-15)21(31)26-23-25-20-19(33-23)18(27-30(20)24(2,3)4)22(32)29-13-7-8-17(29)14-28(5)6/h9-12,17H,7-8,13-14H2,1-6H3,(H,25,26,31)/t17-/m0/s1
InChIKeySWGIUWVDTUSJJX-KRWDZBQOSA-N
MW468.63 g/mol
LogP3.97
Rot. Bonds5

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

N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide (PubChem CID 59001575) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
PubChem CID59001575
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC NameN-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2CN(C)C)nn3C(C)(C)C)cc1
InChIInChI=1S/C24H32N6O2S/c1-15-9-11-16(12-10-15)21(31)26-23-25-20-19(33-23)18(27-30(20)24(2,3)4)22(32)29-13-7-8-17(29)14-28(5)6/h9-12,17H,7-8,13-14H2,1-6H3,(H,25,26,31)/t17-/m0/s1
InChIKeySWGIUWVDTUSJJX-KRWDZBQOSA-N
XLogP3.97
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(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
1-tert-butyl-5-[(4-methylbenzoyl)amino]pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 59001206
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-[2-(2-hydroxyethyl)piperidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-3-chlorobenzamide
CID 59001284
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-(4-hydroxypiperidine-1-carbonyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methoxybenzamide
CID 59001494
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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
CID 59001226

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide?
The IUPAC name of 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) is N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2CN(C)C)nn3C(C)(C)C)cc1.
What is the InChIKey of N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide?
The InChIKey is SWGIUWVDTUSJJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-15-9-11-16(12-10-15)21(31)26-23-25-20-19(33-23)18(27-30(20)24(2,3)4)22(32)29-13-7-8-17(29)14-28(5)6/h9-12,17H,7-8,13-14H2,1-6H3,(H,25,26,31)/t17-/m0/s1.
What are the key properties of N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide?
N-[1-tert-butyl-3-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide has a molecular weight of 468.63 g/mol, XLogP of 3.97, 5 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-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 59001575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).