N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine

C21H18F3N5S — CID 89012270

IUPACN-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine
SMILESC=C(Cn1cc(Cc2nc3ccc(-c4cncc(C(F)(F)F)c4)cc3s2)cn1)NC
InChIInChI=1S/C21H18F3N5S/c1-13(25-2)11-29-12-14(8-27-29)5-20-28-18-4-3-15(7-19(18)30-20)16-6-17(10-26-9-16)21(22,23)24/h3-4,6-10,12,25H,1,5,11H2,2H3
InChIKeyQBIJKUJZUHMPQK-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.90
Rot. Bonds6

About N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine

N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine (PubChem CID 89012270) has the molecular formula C21H18F3N5S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine.

Molecular Properties

Compound NameN-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine
PubChem CID89012270
Molecular FormulaC21H18F3N5S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC NameN-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine
SMILESC=C(Cn1cc(Cc2nc3ccc(-c4cncc(C(F)(F)F)c4)cc3s2)cn1)NC
InChIInChI=1S/C21H18F3N5S/c1-13(25-2)11-29-12-14(8-27-29)5-20-28-18-4-3-15(7-19(18)30-20)16-6-17(10-26-9-16)21(22,23)24/h3-4,6-10,12,25H,1,5,11H2,2H3
InChIKeyQBIJKUJZUHMPQK-UHFFFAOYSA-N
XLogP4.90
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine?
The IUPAC name of N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine (CID 89012270) is N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine.
What is the SMILES notation for N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine?
The canonical SMILES for N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine is C=C(Cn1cc(Cc2nc3ccc(-c4cncc(C(F)(F)F)c4)cc3s2)cn1)NC.
What is the InChIKey of N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine?
The InChIKey is QBIJKUJZUHMPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5S/c1-13(25-2)11-29-12-14(8-27-29)5-20-28-18-4-3-15(7-19(18)30-20)16-6-17(10-26-9-16)21(22,23)24/h3-4,6-10,12,25H,1,5,11H2,2H3.
What are the key properties of N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine?
N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine has a molecular weight of 429.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[[6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]methyl]pyrazol-1-yl]prop-1-en-2-amine is sourced from PubChem (CID 89012270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).