2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C18H27N3OS — CID 126935544

IUPAC2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NC3CCSCC3)CC1)CCC2
InChIInChI=1S/C18H27N3OS/c22-18-12-13-2-1-3-17(13)20-21(18)16-6-4-14(5-7-16)19-15-8-10-23-11-9-15/h12,14-16,19H,1-11H2
InChIKeyQNLSOUYFWRSSBB-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.70
Rot. Bonds3

About 2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126935544) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126935544
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NC3CCSCC3)CC1)CCC2
InChIInChI=1S/C18H27N3OS/c22-18-12-13-2-1-3-17(13)20-21(18)16-6-4-14(5-7-16)19-15-8-10-23-11-9-15/h12,14-16,19H,1-11H2
InChIKeyQNLSOUYFWRSSBB-UHFFFAOYSA-N
XLogP2.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935447
2-[4-(cyclopropylmethylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935392
1-(oxan-4-yl)-3-[4-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)cyclohexyl]urea
CID 126935296
2-[4-(pyrimidin-2-ylamino)cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126935702
N-[4-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)cyclohexyl]cyclopent-3-ene-1-carboxamide
CID 126935332
2-[4-[(1-methyl-6-oxopyridazin-3-yl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935562
2-[4-(1,3-oxazol-2-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935481
2-[4-[(2-methyl-4-pyridinyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935391
2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935558
2-[4-[[2-hydroxy-2-(1,3-thiazol-4-yl)ethyl]amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935529
2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935418
2-[4-[(5-methylfuran-2-yl)methylamino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126935433

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126935544) is 2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(NC3CCSCC3)CC1)CCC2.
What is the InChIKey of 2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is QNLSOUYFWRSSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c22-18-12-13-2-1-3-17(13)20-21(18)16-6-4-14(5-7-16)19-15-8-10-23-11-9-15/h12,14-16,19H,1-11H2.
What are the key properties of 2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 333.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-4-ylamino)cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126935544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).