N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide

C25H23F3N6O3S — CID 44580255

IUPACN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)CCN(C)C)ncn3)cccc2s1
InChIInChI=1S/C25H23F3N6O3S/c1-14(35)31-24-33-23-19(5-4-6-20(23)38-24)37-22-12-17(29-13-30-22)16-8-7-15(25(26,27)28)11-18(16)32-21(36)9-10-34(2)3/h4-8,11-13H,9-10H2,1-3H3,(H,32,36)(H,31,33,35)
InChIKeyMNIRXWZHOBNBKW-UHFFFAOYSA-N
MW544.56 g/mol
LogP5.41
Rot. Bonds8

About N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide

N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide (PubChem CID 44580255) has the molecular formula C25H23F3N6O3S and a molecular weight of 544.56 g/mol. Its IUPAC name is N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide
PubChem CID44580255
Molecular FormulaC25H23F3N6O3S
Molecular Weight544.56 g/mol
Exact Mass544.15
IUPAC NameN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)CCN(C)C)ncn3)cccc2s1
InChIInChI=1S/C25H23F3N6O3S/c1-14(35)31-24-33-23-19(5-4-6-20(23)38-24)37-22-12-17(29-13-30-22)16-8-7-15(25(26,27)28)11-18(16)32-21(36)9-10-34(2)3/h4-8,11-13H,9-10H2,1-3H3,(H,32,36)(H,31,33,35)
InChIKeyMNIRXWZHOBNBKW-UHFFFAOYSA-N
XLogP5.41
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide (CID 44580255) is N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)CCN(C)C)ncn3)cccc2s1.
What is the InChIKey of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide?
The InChIKey is MNIRXWZHOBNBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3S/c1-14(35)31-24-33-23-19(5-4-6-20(23)38-24)37-22-12-17(29-13-30-22)16-8-7-15(25(26,27)28)11-18(16)32-21(36)9-10-34(2)3/h4-8,11-13H,9-10H2,1-3H3,(H,32,36)(H,31,33,35).
What are the key properties of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide?
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide has a molecular weight of 544.56 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 44580255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).