[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C21H21ClN4O4S — CID 71543721

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)n1nc(C2CCOCC2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C21H21ClN4O4S/c22-17-5-4-14(31-17)12-23-21-24-19(13-6-8-28-9-7-13)25-26(21)20(27)15-2-1-3-16-18(15)30-11-10-29-16/h1-5,13H,6-12H2,(H,23,24,25)
InChIKeyKZRJQKMYQSHIJL-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.96
Rot. Bonds5

About [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 71543721) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID71543721
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)n1nc(C2CCOCC2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C21H21ClN4O4S/c22-17-5-4-14(31-17)12-23-21-24-19(13-6-8-28-9-7-13)25-26(21)20(27)15-2-1-3-16-18(15)30-11-10-29-16/h1-5,13H,6-12H2,(H,23,24,25)
InChIKeyKZRJQKMYQSHIJL-UHFFFAOYSA-N
XLogP3.96
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 71543721) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is O=C(c1cccc2c1OCCO2)n1nc(C2CCOCC2)nc1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is KZRJQKMYQSHIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c22-17-5-4-14(31-17)12-23-21-24-19(13-6-8-28-9-7-13)25-26(21)20(27)15-2-1-3-16-18(15)30-11-10-29-16/h1-5,13H,6-12H2,(H,23,24,25).
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 460.94 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 71543721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).