2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C17H22N6O3S — CID 46664246

IUPAC2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESCN(C)c1nc(N)nc(CSCC(=O)Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C17H22N6O3S/c1-23(2)17-21-14(20-16(18)22-17)9-27-10-15(24)19-11-4-5-12-13(8-11)26-7-3-6-25-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,19,24)(H2,18,20,21,22)
InChIKeyJJNFJJQNVQADGY-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.55
Rot. Bonds6

About 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 46664246) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID46664246
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESCN(C)c1nc(N)nc(CSCC(=O)Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C17H22N6O3S/c1-23(2)17-21-14(20-16(18)22-17)9-27-10-15(24)19-11-4-5-12-13(8-11)26-7-3-6-25-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,19,24)(H2,18,20,21,22)
InChIKeyJJNFJJQNVQADGY-UHFFFAOYSA-N
XLogP1.55
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide with MolForge

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Related Compounds

methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 31848144
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064800
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 87033761
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
(2R)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 41176329
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 28771218
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 46664246) is 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is CN(C)c1nc(N)nc(CSCC(=O)Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is JJNFJJQNVQADGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-23(2)17-21-14(20-16(18)22-17)9-27-10-15(24)19-11-4-5-12-13(8-11)26-7-3-6-25-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,19,24)(H2,18,20,21,22).
What are the key properties of 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 390.47 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 46664246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).