3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione

C21H21N7O3S2 — CID 135996423

IUPAC3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
SMILESCc1csc(SCc2ccc(C(=O)N3CCC(n4nnc5c(=O)[nH][nH]c(=O)c54)CC3)cc2)n1
InChIInChI=1S/C21H21N7O3S2/c1-12-10-32-21(22-12)33-11-13-2-4-14(5-3-13)20(31)27-8-6-15(7-9-27)28-17-16(23-26-28)18(29)24-25-19(17)30/h2-5,10,15H,6-9,11H2,1H3,(H,24,29)(H,25,30)
InChIKeyOUCDHTNLRVNFND-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.34
Rot. Bonds5

About 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione

3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione (PubChem CID 135996423) has the molecular formula C21H21N7O3S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
PubChem CID135996423
Molecular FormulaC21H21N7O3S2
Molecular Weight483.58 g/mol
Exact Mass483.11
IUPAC Name3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
SMILESCc1csc(SCc2ccc(C(=O)N3CCC(n4nnc5c(=O)[nH][nH]c(=O)c54)CC3)cc2)n1
InChIInChI=1S/C21H21N7O3S2/c1-12-10-32-21(22-12)33-11-13-2-4-14(5-3-13)20(31)27-8-6-15(7-9-27)28-17-16(23-26-28)18(29)24-25-19(17)30/h2-5,10,15H,6-9,11H2,1H3,(H,24,29)(H,25,30)
InChIKeyOUCDHTNLRVNFND-UHFFFAOYSA-N
XLogP2.34
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione with MolForge

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Related Compounds

methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 78779871
ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 27554830
(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 56503943
2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]-N-propylacetamide
CID 134014577
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 134063523
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 30952784
N-(dicyclopropylmethyl)-N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 49398291
N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide
CID 55429028
(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 42922853
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 56569543
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136680885
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 27538951

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione (CID 135996423) is 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione is Cc1csc(SCc2ccc(C(=O)N3CCC(n4nnc5c(=O)[nH][nH]c(=O)c54)CC3)cc2)n1.
What is the InChIKey of 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione?
The InChIKey is OUCDHTNLRVNFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S2/c1-12-10-32-21(22-12)33-11-13-2-4-14(5-3-13)20(31)27-8-6-15(7-9-27)28-17-16(23-26-28)18(29)24-25-19(17)30/h2-5,10,15H,6-9,11H2,1H3,(H,24,29)(H,25,30).
What are the key properties of 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione?
3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione has a molecular weight of 483.58 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 135996423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).