2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide

C17H17ClF3N3O2S — CID 118303080

IUPAC2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1scnc1C(F)F)N1CCOCC1)c1c(F)cccc1Cl
InChIInChI=1S/C17H17ClF3N3O2S/c18-10-2-1-3-11(19)13(10)17(25)22-8-12(24-4-6-26-7-5-24)15-14(16(20)21)23-9-27-15/h1-3,9,12,16H,4-8H2,(H,22,25)
InChIKeyNKTJHNHXXJEOKD-UHFFFAOYSA-N
MW419.86 g/mol
LogP3.68
Rot. Bonds6

About 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide

2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide (PubChem CID 118303080) has the molecular formula C17H17ClF3N3O2S and a molecular weight of 419.86 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide
PubChem CID118303080
Molecular FormulaC17H17ClF3N3O2S
Molecular Weight419.86 g/mol
Exact Mass419.07
IUPAC Name2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1scnc1C(F)F)N1CCOCC1)c1c(F)cccc1Cl
InChIInChI=1S/C17H17ClF3N3O2S/c18-10-2-1-3-11(19)13(10)17(25)22-8-12(24-4-6-26-7-5-24)15-14(16(20)21)23-9-27-15/h1-3,9,12,16H,4-8H2,(H,22,25)
InChIKeyNKTJHNHXXJEOKD-UHFFFAOYSA-N
XLogP3.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-morpholin-4-ylethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide (CID 118303080) is 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide is O=C(NCC(c1scnc1C(F)F)N1CCOCC1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide?
The InChIKey is NKTJHNHXXJEOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2S/c18-10-2-1-3-11(19)13(10)17(25)22-8-12(24-4-6-26-7-5-24)15-14(16(20)21)23-9-27-15/h1-3,9,12,16H,4-8H2,(H,22,25).
What are the key properties of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide?
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide has a molecular weight of 419.86 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-morpholin-4-ylethyl]-6-fluorobenzamide is sourced from PubChem (CID 118303080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).