2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide

C24H25ClF3N5O2S — CID 164517874

IUPAC2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide
SMILESCc1ccc(OCC2CCN(C(CNC(=O)c3c(F)cccc3Cl)c3scnc3C(F)F)CC2)nn1
InChIInChI=1S/C24H25ClF3N5O2S/c1-14-5-6-19(32-31-14)35-12-15-7-9-33(10-8-15)18(22-21(23(27)28)30-13-36-22)11-29-24(34)20-16(25)3-2-4-17(20)26/h2-6,13,15,18,23H,7-12H2,1H3,(H,29,34)
InChIKeyLQSDVDIMNVIODO-UHFFFAOYSA-N
MW540.01 g/mol
LogP5.23
Rot. Bonds9

About 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide

2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide (PubChem CID 164517874) has the molecular formula C24H25ClF3N5O2S and a molecular weight of 540.01 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide
PubChem CID164517874
Molecular FormulaC24H25ClF3N5O2S
Molecular Weight540.01 g/mol
Exact Mass539.14
IUPAC Name2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide
SMILESCc1ccc(OCC2CCN(C(CNC(=O)c3c(F)cccc3Cl)c3scnc3C(F)F)CC2)nn1
InChIInChI=1S/C24H25ClF3N5O2S/c1-14-5-6-19(32-31-14)35-12-15-7-9-33(10-8-15)18(22-21(23(27)28)30-13-36-22)11-29-24(34)20-16(25)3-2-4-17(20)26/h2-6,13,15,18,23H,7-12H2,1H3,(H,29,34)
InChIKeyLQSDVDIMNVIODO-UHFFFAOYSA-N
XLogP5.23
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.01
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide (CID 164517874) is 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide is Cc1ccc(OCC2CCN(C(CNC(=O)c3c(F)cccc3Cl)c3scnc3C(F)F)CC2)nn1.
What is the InChIKey of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide?
The InChIKey is LQSDVDIMNVIODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O2S/c1-14-5-6-19(32-31-14)35-12-15-7-9-33(10-8-15)18(22-21(23(27)28)30-13-36-22)11-29-24(34)20-16(25)3-2-4-17(20)26/h2-6,13,15,18,23H,7-12H2,1H3,(H,29,34).
What are the key properties of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide?
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide has a molecular weight of 540.01 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 164517874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).