N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide

C22H17F2N3OS — CID 165091982

IUPACN-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1cccc(NCC#Cc2cc(C(F)F)c3nc(C)sc3c2)c1
InChIInChI=1S/C22H17F2N3OS/c1-3-20(28)26-13-16-6-4-8-17(10-16)25-9-5-7-15-11-18(22(23)24)21-19(12-15)29-14(2)27-21/h1,4,6,8,10-12,22,25H,9,13H2,2H3,(H,26,28)
InChIKeySANQGAMCOJDQLC-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.26
Rot. Bonds5

About N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide

N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide (PubChem CID 165091982) has the molecular formula C22H17F2N3OS and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
PubChem CID165091982
Molecular FormulaC22H17F2N3OS
Molecular Weight409.46 g/mol
Exact Mass409.11
IUPAC NameN-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1cccc(NCC#Cc2cc(C(F)F)c3nc(C)sc3c2)c1
InChIInChI=1S/C22H17F2N3OS/c1-3-20(28)26-13-16-6-4-8-17(10-16)25-9-5-7-15-11-18(22(23)24)21-19(12-15)29-14(2)27-21/h1,4,6,8,10-12,22,25H,9,13H2,2H3,(H,26,28)
InChIKeySANQGAMCOJDQLC-UHFFFAOYSA-N
XLogP4.26
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
The IUPAC name of N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide (CID 165091982) is N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide.
What is the SMILES notation for N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
The canonical SMILES for N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide is C#CC(=O)NCc1cccc(NCC#Cc2cc(C(F)F)c3nc(C)sc3c2)c1.
What is the InChIKey of N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
The InChIKey is SANQGAMCOJDQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3OS/c1-3-20(28)26-13-16-6-4-8-17(10-16)25-9-5-7-15-11-18(22(23)24)21-19(12-15)29-14(2)27-21/h1,4,6,8,10-12,22,25H,9,13H2,2H3,(H,26,28).
What are the key properties of N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide?
N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide has a molecular weight of 409.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide is sourced from PubChem (CID 165091982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).