N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H32N8O2S — CID 3706404

IUPACN-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)NC5CCN(Cc6ccccc6)C5)cs4)CC3)c(C)n2n1
InChIInChI=1S/C28H32N8O2S/c1-18-14-24-31-32-25(19(2)36(24)33-18)28(38)35-12-8-21(9-13-35)27-30-23(17-39-27)26(37)29-22-10-11-34(16-22)15-20-6-4-3-5-7-20/h3-7,14,17,21-22H,8-13,15-16H2,1-2H3,(H,29,37)
InChIKeyUBYDKOVBKXBBGQ-UHFFFAOYSA-N
MW544.69 g/mol
LogP3.22
Rot. Bonds6

About N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3706404) has the molecular formula C28H32N8O2S and a molecular weight of 544.69 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3706404
Molecular FormulaC28H32N8O2S
Molecular Weight544.69 g/mol
Exact Mass544.24
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)NC5CCN(Cc6ccccc6)C5)cs4)CC3)c(C)n2n1
InChIInChI=1S/C28H32N8O2S/c1-18-14-24-31-32-25(19(2)36(24)33-18)28(38)35-12-8-21(9-13-35)27-30-23(17-39-27)26(37)29-22-10-11-34(16-22)15-20-6-4-3-5-7-20/h3-7,14,17,21-22H,8-13,15-16H2,1-2H3,(H,29,37)
InChIKeyUBYDKOVBKXBBGQ-UHFFFAOYSA-N
XLogP3.22
TPSA108.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3706404) is N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)NC5CCN(Cc6ccccc6)C5)cs4)CC3)c(C)n2n1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UBYDKOVBKXBBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2S/c1-18-14-24-31-32-25(19(2)36(24)33-18)28(38)35-12-8-21(9-13-35)27-30-23(17-39-27)26(37)29-22-10-11-34(16-22)15-20-6-4-3-5-7-20/h3-7,14,17,21-22H,8-13,15-16H2,1-2H3,(H,29,37).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 544.69 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3706404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).