1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one

C23H26N4O2S — CID 163920790

IUPAC1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one
SMILESCOC(C(=O)Cc1nnc(CC2CCC(c3cccnn3)CC2)s1)c1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-29-23(18-6-3-2-4-7-18)20(28)15-22-27-26-21(30-22)14-16-9-11-17(12-10-16)19-8-5-13-24-25-19/h2-8,13,16-17,23H,9-12,14-15H2,1H3
InChIKeyLDISRAZVBNWLLQ-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.34
Rot. Bonds8

About 1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one

1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one (PubChem CID 163920790) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one
PubChem CID163920790
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one
SMILESCOC(C(=O)Cc1nnc(CC2CCC(c3cccnn3)CC2)s1)c1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-29-23(18-6-3-2-4-7-18)20(28)15-22-27-26-21(30-22)14-16-9-11-17(12-10-16)19-8-5-13-24-25-19/h2-8,13,16-17,23H,9-12,14-15H2,1H3
InChIKeyLDISRAZVBNWLLQ-UHFFFAOYSA-N
XLogP4.34
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

bis((2R)-2-methoxy-2-(3-methoxyphenyl)-N-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide);bis((2S)-2-methoxy-2-(3-methoxyphenyl)-N-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide);bis((2R)-2-methoxy-2-phenyl-N-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide);bis((2S)-2-methoxy-2-phenyl-N-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide)
CID 163551655
(1S)-1-methoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 159442090
(1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 159859359
hexakis((2R)-2-methoxy-2-(3-methylphenyl)-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide);hexakis((2S)-2-methoxy-2-(3-methylphenyl)-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide);bis((2R)-2-methoxy-2-phenyl-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide);bis((2S)-2-methoxy-2-phenyl-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide)
CID 163866608
(1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 160883121
(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-methoxy-3-[5-[[(1S)-4-pyridazin-3-ylcyclohex-3-en-1-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 163863650
(2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 163714855
2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 166957535
(2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 148943418
(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 134302619
(1S)-1-methoxy-1-[3-(3-methoxyazetidin-1-yl)phenyl]-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 159234974
(2R)-2-pyridin-3-yl-N-[5-[[(1S,3R)-3-[5-[[(2R)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 126610945

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one?
The IUPAC name of 1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one (CID 163920790) is 1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one?
The canonical SMILES for 1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one is COC(C(=O)Cc1nnc(CC2CCC(c3cccnn3)CC2)s1)c1ccccc1.
What is the InChIKey of 1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one?
The InChIKey is LDISRAZVBNWLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-29-23(18-6-3-2-4-7-18)20(28)15-22-27-26-21(30-22)14-16-9-11-17(12-10-16)19-8-5-13-24-25-19/h2-8,13,16-17,23H,9-12,14-15H2,1H3.
What are the key properties of 1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one?
1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one has a molecular weight of 422.55 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-phenyl-3-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]propan-2-one is sourced from PubChem (CID 163920790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).