N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide

C17H18FN5O3S — CID 139369132

IUPACN-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide
SMILESCCOCc1nc(NC(=O)C2CC(Oc3cc(F)cc4scnc34)C2)n[nH]1
InChIInChI=1S/C17H18FN5O3S/c1-2-25-7-14-20-17(23-22-14)21-16(24)9-3-11(4-9)26-12-5-10(18)6-13-15(12)19-8-27-13/h5-6,8-9,11H,2-4,7H2,1H3,(H2,20,21,22,23,24)
InChIKeyDWBKLLCXWNRVMC-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.89
Rot. Bonds7

About N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide

N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide (PubChem CID 139369132) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide
PubChem CID139369132
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC NameN-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide
SMILESCCOCc1nc(NC(=O)C2CC(Oc3cc(F)cc4scnc34)C2)n[nH]1
InChIInChI=1S/C17H18FN5O3S/c1-2-25-7-14-20-17(23-22-14)21-16(24)9-3-11(4-9)26-12-5-10(18)6-13-15(12)19-8-27-13/h5-6,8-9,11H,2-4,7H2,1H3,(H2,20,21,22,23,24)
InChIKeyDWBKLLCXWNRVMC-UHFFFAOYSA-N
XLogP2.89
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide?
The IUPAC name of N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide (CID 139369132) is N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide?
The canonical SMILES for N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide is CCOCc1nc(NC(=O)C2CC(Oc3cc(F)cc4scnc34)C2)n[nH]1.
What is the InChIKey of N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide?
The InChIKey is DWBKLLCXWNRVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c1-2-25-7-14-20-17(23-22-14)21-16(24)9-3-11(4-9)26-12-5-10(18)6-13-15(12)19-8-27-13/h5-6,8-9,11H,2-4,7H2,1H3,(H2,20,21,22,23,24).
What are the key properties of N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide?
N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]cyclobutane-1-carboxamide is sourced from PubChem (CID 139369132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).