4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide

C17H15N7OS2 — CID 129357882

IUPAC4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1nc(-c2cccs2)cs1
InChIInChI=1S/C17H15N7OS2/c25-16(17-20-12(9-27-17)13-2-1-7-26-13)19-11-5-6-23(8-11)15-4-3-14-21-18-10-24(14)22-15/h1-4,7,9-11H,5-6,8H2,(H,19,25)/t11-/m1/s1
InChIKeyXSRVKECNFVJUPT-LLVKDONJSA-N
MW397.49 g/mol
LogP2.32
Rot. Bonds4

About 4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide

4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 129357882) has the molecular formula C17H15N7OS2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID129357882
Molecular FormulaC17H15N7OS2
Molecular Weight397.49 g/mol
Exact Mass397.08
IUPAC Name4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1nc(-c2cccs2)cs1
InChIInChI=1S/C17H15N7OS2/c25-16(17-20-12(9-27-17)13-2-1-7-26-13)19-11-5-6-23(8-11)15-4-3-14-21-18-10-24(14)22-15/h1-4,7,9-11H,5-6,8H2,(H,19,25)/t11-/m1/s1
InChIKeyXSRVKECNFVJUPT-LLVKDONJSA-N
XLogP2.32
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 129356422
2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357131
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 121022853
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 119105633
N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]furan-3-carboxamide
CID 129356285
4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide
CID 129355916
2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357834
2-phenoxy-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 121022857
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
CID 119105652
1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022910
2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129357972
(1-benzylazetidin-3-yl) N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]carbamate
CID 129357289

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide (CID 129357882) is 4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide is O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1nc(-c2cccs2)cs1.
What is the InChIKey of 4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is XSRVKECNFVJUPT-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15N7OS2/c25-16(17-20-12(9-27-17)13-2-1-7-26-13)19-11-5-6-23(8-11)15-4-3-14-21-18-10-24(14)22-15/h1-4,7,9-11H,5-6,8H2,(H,19,25)/t11-/m1/s1.
What are the key properties of 4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide?
4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 397.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 129357882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).