1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one

C22H23N5O2S — CID 62705665

IUPAC1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIInChI=1S/C22H23N5O2S/c1-3-18(28)15-10-11-19-17(12-15)24-21(29-19)14-30-22-26-25-20(27(22)4-2)13-23-16-8-6-5-7-9-16/h5-12,23H,3-4,13-14H2,1-2H3
InChIKeyGSJNKCRTOMCTCE-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.94
Rot. Bonds9

About 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one

1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one (PubChem CID 62705665) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one
PubChem CID62705665
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one
SMILESCCC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIInChI=1S/C22H23N5O2S/c1-3-18(28)15-10-11-19-17(12-15)24-21(29-19)14-30-22-26-25-20(27(22)4-2)13-23-16-8-6-5-7-9-16/h5-12,23H,3-4,13-14H2,1-2H3
InChIKeyGSJNKCRTOMCTCE-UHFFFAOYSA-N
XLogP4.94
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one?
The IUPAC name of 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one (CID 62705665) is 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one is CCC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1.
What is the InChIKey of 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one?
The InChIKey is GSJNKCRTOMCTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-3-18(28)15-10-11-19-17(12-15)24-21(29-19)14-30-22-26-25-20(27(22)4-2)13-23-16-8-6-5-7-9-16/h5-12,23H,3-4,13-14H2,1-2H3.
What are the key properties of 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one?
1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one has a molecular weight of 421.53 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one is sourced from PubChem (CID 62705665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).