N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide

C22H18N6O2S — CID 118986348

IUPACN-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide
SMILESC=CCn1c2ccccc2c2nnc(SCc3noc4ccc(NC(C)=O)cc34)nc21
InChIInChI=1S/C22H18N6O2S/c1-3-10-28-18-7-5-4-6-15(18)20-21(28)24-22(26-25-20)31-12-17-16-11-14(23-13(2)29)8-9-19(16)30-27-17/h3-9,11H,1,10,12H2,2H3,(H,23,29)
InChIKeyIQJZUWJRDFZMBS-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.56
Rot. Bonds6

About N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide

N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide (PubChem CID 118986348) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide
PubChem CID118986348
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC NameN-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide
SMILESC=CCn1c2ccccc2c2nnc(SCc3noc4ccc(NC(C)=O)cc34)nc21
InChIInChI=1S/C22H18N6O2S/c1-3-10-28-18-7-5-4-6-15(18)20-21(28)24-22(26-25-20)31-12-17-16-11-14(23-13(2)29)8-9-19(16)30-27-17/h3-9,11H,1,10,12H2,2H3,(H,23,29)
InChIKeyIQJZUWJRDFZMBS-UHFFFAOYSA-N
XLogP4.56
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6407728
1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 7345791
5-prop-2-enyl-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 2871415
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 5290692
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 5286886
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6412118
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2876123
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3129883
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 17308906
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 2876351
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 618401
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6413606

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide?
The IUPAC name of N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide (CID 118986348) is N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide.
What is the SMILES notation for N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide?
The canonical SMILES for N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide is C=CCn1c2ccccc2c2nnc(SCc3noc4ccc(NC(C)=O)cc34)nc21.
What is the InChIKey of N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide?
The InChIKey is IQJZUWJRDFZMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-3-10-28-18-7-5-4-6-15(18)20-21(28)24-22(26-25-20)31-12-17-16-11-14(23-13(2)29)8-9-19(16)30-27-17/h3-9,11H,1,10,12H2,2H3,(H,23,29).
What are the key properties of N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide?
N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide has a molecular weight of 430.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 118986348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).