N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide

C18H22FN7O2S — CID 90976177

IUPACN-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide
SMILESO=C1CN(c2ccc(C(NC(=S)N3CCOCC3)c3cn[nH]n3)cc2F)CCN1
InChIInChI=1S/C18H22FN7O2S/c19-13-9-12(1-2-15(13)26-4-3-20-16(27)11-26)17(14-10-21-24-23-14)22-18(29)25-5-7-28-8-6-25/h1-2,9-10,17H,3-8,11H2,(H,20,27)(H,22,29)(H,21,23,24)
InChIKeyYFSOYHMNZRYMKW-UHFFFAOYSA-N
MW419.49 g/mol
LogP0.18
Rot. Bonds4

About N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide

N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide (PubChem CID 90976177) has the molecular formula C18H22FN7O2S and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide
PubChem CID90976177
Molecular FormulaC18H22FN7O2S
Molecular Weight419.49 g/mol
Exact Mass419.15
IUPAC NameN-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide
SMILESO=C1CN(c2ccc(C(NC(=S)N3CCOCC3)c3cn[nH]n3)cc2F)CCN1
InChIInChI=1S/C18H22FN7O2S/c19-13-9-12(1-2-15(13)26-4-3-20-16(27)11-26)17(14-10-21-24-23-14)22-18(29)25-5-7-28-8-6-25/h1-2,9-10,17H,3-8,11H2,(H,20,27)(H,22,29)(H,21,23,24)
InChIKeyYFSOYHMNZRYMKW-UHFFFAOYSA-N
XLogP0.18
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide?
The IUPAC name of N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide (CID 90976177) is N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide is O=C1CN(c2ccc(C(NC(=S)N3CCOCC3)c3cn[nH]n3)cc2F)CCN1.
What is the InChIKey of N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide?
The InChIKey is YFSOYHMNZRYMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O2S/c19-13-9-12(1-2-15(13)26-4-3-20-16(27)11-26)17(14-10-21-24-23-14)22-18(29)25-5-7-28-8-6-25/h1-2,9-10,17H,3-8,11H2,(H,20,27)(H,22,29)(H,21,23,24).
What are the key properties of N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide?
N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide has a molecular weight of 419.49 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 90976177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).