2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

C21H28N4O3S — CID 126936098

IUPAC2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCc3cnc(C4CCCO4)s3)CC1)CCOC2
InChIInChI=1S/C21H28N4O3S/c26-20-10-14-13-27-9-7-18(14)24-25(20)16-5-3-15(4-6-16)22-11-17-12-23-21(29-17)19-2-1-8-28-19/h10,12,15-16,19,22H,1-9,11,13H2
InChIKeyKUDWJJPNUOKNTO-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (PubChem CID 126936098) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
PubChem CID126936098
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCc3cnc(C4CCCO4)s3)CC1)CCOC2
InChIInChI=1S/C21H28N4O3S/c26-20-10-14-13-27-9-7-18(14)24-25(20)16-5-3-15(4-6-16)22-11-17-12-23-21(29-17)19-2-1-8-28-19/h10,12,15-16,19,22H,1-9,11,13H2
InChIKeyKUDWJJPNUOKNTO-UHFFFAOYSA-N
XLogP2.90
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one with MolForge

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Related Compounds

2-[4-(1,3-thiazol-2-ylamino)cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126936025
2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126936122
N-[4-(3-oxo-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-2-yl)cyclohexyl]pyrrolidine-1-sulfonamide
CID 126935996
2-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126936143
2-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126936168
2-[4-[(4-methyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126935801
5-[[4-(3-oxo-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-2-yl)cyclohexyl]amino]pyrazine-2-carbonitrile
CID 126936138
2-[4-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126935813
2-[4-[(3-cyclobutyl-1,2,4-thiadiazol-5-yl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126936118
2-[4-[(1,5-dimethyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126936177
N-[4-(3-oxo-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-2-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide
CID 126935905
2-[4-(quinolin-4-ylamino)cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126936054

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (CID 126936098) is 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(NCc3cnc(C4CCCO4)s3)CC1)CCOC2.
What is the InChIKey of 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The InChIKey is KUDWJJPNUOKNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c26-20-10-14-13-27-9-7-18(14)24-25(20)16-5-3-15(4-6-16)22-11-17-12-23-21(29-17)19-2-1-8-28-19/h10,12,15-16,19,22H,1-9,11,13H2.
What are the key properties of 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one has a molecular weight of 416.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(oxolan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126936098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).