(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

C24H22F4N4O3S — CID 163863650

IUPAC(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
SMILESCO[C@H](C(=O)Cc1nnc(C[C@@H]2CC=C(c3cccnn3)CC2)s1)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C24H22F4N4O3S/c1-34-23(17-12-16(8-9-18(17)25)35-24(26,27)28)20(33)13-22-32-31-21(36-22)11-14-4-6-15(7-5-14)19-3-2-10-29-30-19/h2-3,6,8-10,12,14,23H,4-5,7,11,13H2,1H3/t14-,23+/m1/s1
InChIKeyFRWPYENQGWXXDT-FATZIPQQSA-N
MW522.52 g/mol
LogP5.29
Rot. Bonds9

About (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

(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 (PubChem CID 163863650) has the molecular formula C24H22F4N4O3S and a molecular weight of 522.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163863650
Molecular FormulaC24H22F4N4O3S
Molecular Weight522.52 g/mol
Exact Mass522.13
IUPAC Name(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
SMILESCO[C@H](C(=O)Cc1nnc(C[C@@H]2CC=C(c3cccnn3)CC2)s1)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C24H22F4N4O3S/c1-34-23(17-12-16(8-9-18(17)25)35-24(26,27)28)20(33)13-22-32-31-21(36-22)11-14-4-6-15(7-5-14)19-3-2-10-29-30-19/h2-3,6,8-10,12,14,23H,4-5,7,11,13H2,1H3/t14-,23+/m1/s1
InChIKeyFRWPYENQGWXXDT-FATZIPQQSA-N
XLogP5.29
TPSA87.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1R)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163462754
(2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163462756
(2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 166957503
(2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1R)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 166957500
(1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 162131991
N-[5-[[4-(6-aminopyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide
CID 167281488
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
2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 166957577
(1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
CID 160849463
(2S)-2-(4-fluoro-3-methylphenyl)-2-methoxy-N-[5-[(4-pyridazin-3-ylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 163714855
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H](C(=O)Cc1nnc(C[C@@H]2CC=C(c3cccnn3)CC2)s1)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of (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?
The InChIKey is FRWPYENQGWXXDT-FATZIPQQSA-N. The full InChI is InChI=1S/C24H22F4N4O3S/c1-34-23(17-12-16(8-9-18(17)25)35-24(26,27)28)20(33)13-22-32-31-21(36-22)11-14-4-6-15(7-5-14)19-3-2-10-29-30-19/h2-3,6,8-10,12,14,23H,4-5,7,11,13H2,1H3/t14-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.52 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163863650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).