[1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid

C27H34N8O3S — CID 122700285

IUPAC[1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2cccc(C(=O)Nc3cc4sc(N5CCCCC5)nc4nc3N3CCCCC3)n2)C1
InChIInChI=1S/C27H34N8O3S/c36-25(19-8-7-9-22(29-19)35-15-10-18(17-35)28-27(37)38)30-20-16-21-23(31-24(20)33-11-3-1-4-12-33)32-26(39-21)34-13-5-2-6-14-34/h7-9,16,18,28H,1-6,10-15,17H2,(H,30,36)(H,37,38)
InChIKeyJGHTUEKHMMFUHY-UHFFFAOYSA-N
MW550.69 g/mol
LogP4.17
Rot. Bonds6

About [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid

[1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 122700285) has the molecular formula C27H34N8O3S and a molecular weight of 550.69 g/mol. Its IUPAC name is [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
PubChem CID122700285
Molecular FormulaC27H34N8O3S
Molecular Weight550.69 g/mol
Exact Mass550.25
IUPAC Name[1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2cccc(C(=O)Nc3cc4sc(N5CCCCC5)nc4nc3N3CCCCC3)n2)C1
InChIInChI=1S/C27H34N8O3S/c36-25(19-8-7-9-22(29-19)35-15-10-18(17-35)28-27(37)38)30-20-16-21-23(31-24(20)33-11-3-1-4-12-33)32-26(39-21)34-13-5-2-6-14-34/h7-9,16,18,28H,1-6,10-15,17H2,(H,30,36)(H,37,38)
InChIKeyJGHTUEKHMMFUHY-UHFFFAOYSA-N
XLogP4.17
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid with MolForge

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Related Compounds

[(3S)-1-[6-[(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
CID 118224271
6-[(3S)-3-hydroxypiperidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide
CID 135239356
6-(2-methyl-4-pyridinyl)-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide
CID 145231708
2-(3-ethylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide
CID 123882569
6-(azepan-1-yl)-N-cyclohexylpyridine-2-carboxamide
CID 84573746
6-(azepan-1-yl)-N-cycloheptylpyridine-2-carboxamide
CID 84573847
N-[2-[(6R)-2-hydroxy-2,6-dimethylmorpholin-4-yl]-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 130339798
N-(2-amino-5-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridin-6-yl)-2-(2-oxo-1H-pyridin-3-yl)-1,3-oxazole-4-carboxamide
CID 163476093
6-(azepan-1-yl)-N-quinolin-8-ylpyridine-2-carboxamide
CID 84573850
6-[(3R)-3-aminopyrrolidin-1-yl]-N-(2-methyl-6-piperidin-1-ylindazol-5-yl)pyridine-2-carboxamide
CID 118233202
N-(3,5-dimethylphenyl)-6-pyrrolidin-1-ylpyridine-2-carboxamide
CID 84573584
N-(2-ethylphenyl)-6-piperidin-1-ylpyridine-2-carboxamide
CID 84573709

Frequently Asked Questions

What is the IUPAC name of [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid (CID 122700285) is [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(c2cccc(C(=O)Nc3cc4sc(N5CCCCC5)nc4nc3N3CCCCC3)n2)C1.
What is the InChIKey of [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is JGHTUEKHMMFUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3S/c36-25(19-8-7-9-22(29-19)35-15-10-18(17-35)28-27(37)38)30-20-16-21-23(31-24(20)33-11-3-1-4-12-33)32-26(39-21)34-13-5-2-6-14-34/h7-9,16,18,28H,1-6,10-15,17H2,(H,30,36)(H,37,38).
What are the key properties of [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
[1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 550.69 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[2,5-di(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 122700285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).