N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C22H23N5O3S — CID 43813342

IUPACN-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C(C)C)cc23)c(OC)c1
InChIInChI=1S/C22H23N5O3S/c1-12(2)13-5-7-16-15(9-13)20-21(24-16)25-22(27-26-20)31-11-19(28)23-17-8-6-14(29-3)10-18(17)30-4/h5-10,12H,11H2,1-4H3,(H,23,28)(H,24,25,27)
InChIKeyASYPXWXBVPXWPL-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.38
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 43813342) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID43813342
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C(C)C)cc23)c(OC)c1
InChIInChI=1S/C22H23N5O3S/c1-12(2)13-5-7-16-15(9-13)20-21(24-16)25-22(27-26-20)31-11-19(28)23-17-8-6-14(29-3)10-18(17)30-4/h5-10,12H,11H2,1-4H3,(H,23,28)(H,24,25,27)
InChIKeyASYPXWXBVPXWPL-UHFFFAOYSA-N
XLogP4.38
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44753346
N-(2-ethoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813205
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6415776
2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 6403093
N-(2,4-dimethoxyphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451361
2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 23997212
N-(2-chlorophenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813210
2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 6411042
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 7728787
N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8916508
2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 6411141
N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 50840325

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 43813342) is N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C(C)C)cc23)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is ASYPXWXBVPXWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12(2)13-5-7-16-15(9-13)20-21(24-16)25-22(27-26-20)31-11-19(28)23-17-8-6-14(29-3)10-18(17)30-4/h5-10,12H,11H2,1-4H3,(H,23,28)(H,24,25,27).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 437.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 43813342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).