N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide

C18H20N4O3S — CID 6492870

IUPACN-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide
SMILESCOc1ccc(C(=O)CSc2nnc3c(n2)CCCC3)cc1NC(C)=O
InChIInChI=1S/C18H20N4O3S/c1-11(23)19-15-9-12(7-8-17(15)25-2)16(24)10-26-18-20-13-5-3-4-6-14(13)21-22-18/h7-9H,3-6,10H2,1-2H3,(H,19,23)
InChIKeyXBKGXYMIYXHSOL-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.69
Rot. Bonds6

About N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide

N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide (PubChem CID 6492870) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide
PubChem CID6492870
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide
SMILESCOc1ccc(C(=O)CSc2nnc3c(n2)CCCC3)cc1NC(C)=O
InChIInChI=1S/C18H20N4O3S/c1-11(23)19-15-9-12(7-8-17(15)25-2)16(24)10-26-18-20-13-5-3-4-6-14(13)21-22-18/h7-9H,3-6,10H2,1-2H3,(H,19,23)
InChIKeyXBKGXYMIYXHSOL-UHFFFAOYSA-N
XLogP2.69
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide with MolForge

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Related Compounds

N-[5-[2-(ethylamino)acetyl]-2-methoxyphenyl]acetamide
CID 98784358
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6401524
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
2-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 6402774
4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057
N-(2-methoxyphenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
CID 3669260
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 95178992
2-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16533838
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416594
3-acetamido-4-methoxy-N-propylbenzamide
CID 110764204
1-(3,4-dimethylphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6413385
ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110809030

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide?
The IUPAC name of N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide (CID 6492870) is N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide.
What is the SMILES notation for N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide?
The canonical SMILES for N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide is COc1ccc(C(=O)CSc2nnc3c(n2)CCCC3)cc1NC(C)=O.
What is the InChIKey of N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide?
The InChIKey is XBKGXYMIYXHSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11(23)19-15-9-12(7-8-17(15)25-2)16(24)10-26-18-20-13-5-3-4-6-14(13)21-22-18/h7-9H,3-6,10H2,1-2H3,(H,19,23).
What are the key properties of N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide?
N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide has a molecular weight of 372.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[2-(5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-ylsulfanyl)acetyl]phenyl]acetamide is sourced from PubChem (CID 6492870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).