N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C26H16F3N5O3S — CID 58612065

IUPACN-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccncc4C=O)n3)cccc2s1
InChIInChI=1S/C26H16F3N5O3S/c1-14(36)31-25-34-23-20(3-2-4-21(23)38-25)37-22-11-19(15-5-7-17(8-6-15)26(27,28)29)32-24(33-22)18-9-10-30-12-16(18)13-35/h2-13H,1H3,(H,31,34,36)
InChIKeyBQKITPFQUHKYLX-UHFFFAOYSA-N
MW535.51 g/mol
LogP6.40
Rot. Bonds6

About N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58612065) has the molecular formula C26H16F3N5O3S and a molecular weight of 535.51 g/mol. Its IUPAC name is N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID58612065
Molecular FormulaC26H16F3N5O3S
Molecular Weight535.51 g/mol
Exact Mass535.09
IUPAC NameN-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccncc4C=O)n3)cccc2s1
InChIInChI=1S/C26H16F3N5O3S/c1-14(36)31-25-34-23-20(3-2-4-21(23)38-25)37-22-11-19(15-5-7-17(8-6-15)26(27,28)29)32-24(33-22)18-9-10-30-12-16(18)13-35/h2-13H,1H3,(H,31,34,36)
InChIKeyBQKITPFQUHKYLX-UHFFFAOYSA-N
XLogP6.40
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 58612065) is N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccncc4C=O)n3)cccc2s1.
What is the InChIKey of N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is BQKITPFQUHKYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N5O3S/c1-14(36)31-25-34-23-20(3-2-4-21(23)38-25)37-22-11-19(15-5-7-17(8-6-15)26(27,28)29)32-24(33-22)18-9-10-30-12-16(18)13-35/h2-13H,1H3,(H,31,34,36).
What are the key properties of N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 535.51 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-formyl-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58612065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).