N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

C19H18ClFN6O2S — CID 1243523

IUPACN-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C19H18ClFN6O2S/c20-16-11-14(3-6-17(16)26-7-9-29-10-8-26)22-18(28)12-30-19-23-24-25-27(19)15-4-1-13(21)2-5-15/h1-6,11H,7-10,12H2,(H,22,28)
InChIKeyAZLCVUAHHBCHTD-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.02
Rot. Bonds6

About N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1243523) has the molecular formula C19H18ClFN6O2S and a molecular weight of 448.91 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1243523
Molecular FormulaC19H18ClFN6O2S
Molecular Weight448.91 g/mol
Exact Mass448.09
IUPAC NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C19H18ClFN6O2S/c20-16-11-14(3-6-17(16)26-7-9-29-10-8-26)22-18(28)12-30-19-23-24-25-27(19)15-4-1-13(21)2-5-15/h1-6,11H,7-10,12H2,(H,22,28)
InChIKeyAZLCVUAHHBCHTD-UHFFFAOYSA-N
XLogP3.02
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (CID 1243523) is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is AZLCVUAHHBCHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O2S/c20-16-11-14(3-6-17(16)26-7-9-29-10-8-26)22-18(28)12-30-19-23-24-25-27(19)15-4-1-13(21)2-5-15/h1-6,11H,7-10,12H2,(H,22,28).
What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 448.91 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1243523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).