N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide

C28H24F3N6O3S+ — CID 143282108

IUPACN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)C4CC[N+]5(C4)C4CC45)ncn3)cccc2s1
InChIInChI=1S/C28H23F3N6O3S/c1-14(38)34-27-36-25-22(3-2-4-23(25)41-27)40-24-10-18(32-13-33-24)17-6-5-16(28(29,30)31)9-19(17)35-26(39)15-7-8-37(12-15)20-11-21(20)37/h2-6,9-10,13,15,20-21H,7-8,11-12H2,1H3,(H-,32,33,34,35,36,38,39)/p+1
InChIKeyPSKRTSCHJYIYEF-UHFFFAOYSA-O
MW581.60 g/mol
LogP5.45
Rot. Bonds6

About N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide

N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide (PubChem CID 143282108) has the molecular formula C28H24F3N6O3S+ and a molecular weight of 581.60 g/mol. Its IUPAC name is N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide.

Molecular Properties

Compound NameN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide
PubChem CID143282108
Molecular FormulaC28H24F3N6O3S+
Molecular Weight581.60 g/mol
Exact Mass581.16
IUPAC NameN-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)C4CC[N+]5(C4)C4CC45)ncn3)cccc2s1
InChIInChI=1S/C28H23F3N6O3S/c1-14(38)34-27-36-25-22(3-2-4-23(25)41-27)40-24-10-18(32-13-33-24)17-6-5-16(28(29,30)31)9-19(17)35-26(39)15-7-8-37(12-15)20-11-21(20)37/h2-6,9-10,13,15,20-21H,7-8,11-12H2,1H3,(H-,32,33,34,35,36,38,39)/p+1
InChIKeyPSKRTSCHJYIYEF-UHFFFAOYSA-O
XLogP5.45
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide?
The IUPAC name of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide (CID 143282108) is N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide.
What is the SMILES notation for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide?
The canonical SMILES for N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)C4CC[N+]5(C4)C4CC45)ncn3)cccc2s1.
What is the InChIKey of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide?
The InChIKey is PSKRTSCHJYIYEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23F3N6O3S/c1-14(38)34-27-36-25-22(3-2-4-23(25)41-27)40-24-10-18(32-13-33-24)17-6-5-16(28(29,30)31)9-19(17)35-26(39)15-7-8-37(12-15)20-11-21(20)37/h2-6,9-10,13,15,20-21H,7-8,11-12H2,1H3,(H-,32,33,34,35,36,38,39)/p+1.
What are the key properties of N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide?
N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide has a molecular weight of 581.60 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]spiro[2-azoniabicyclo[1.1.0]butane-2,1'-azolidin-1-ium]-3'-carboxamide is sourced from PubChem (CID 143282108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).