N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide

C20H15BrN4O3S — CID 1143381

IUPACN-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide
SMILESCc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccccc4Br)nnc12)OCO3
InChIInChI=1S/C20H15BrN4O3S/c1-11-6-12-7-16-17(28-10-27-16)8-15(12)25-19(11)23-24-20(25)29-9-18(26)22-14-5-3-2-4-13(14)21/h2-8H,9-10H2,1H3,(H,22,26)
InChIKeyZOUZFAWAKDGIPQ-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.41
Rot. Bonds4

About N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide

N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide (PubChem CID 1143381) has the molecular formula C20H15BrN4O3S and a molecular weight of 471.34 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide
PubChem CID1143381
Molecular FormulaC20H15BrN4O3S
Molecular Weight471.34 g/mol
Exact Mass470.00
IUPAC NameN-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide
SMILESCc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccccc4Br)nnc12)OCO3
InChIInChI=1S/C20H15BrN4O3S/c1-11-6-12-7-16-17(28-10-27-16)8-15(12)25-19(11)23-24-20(25)29-9-18(26)22-14-5-3-2-4-13(14)21/h2-8H,9-10H2,1H3,(H,22,26)
InChIKeyZOUZFAWAKDGIPQ-UHFFFAOYSA-N
XLogP4.41
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]-N-phenylacetamide
CID 1135814
N-(2-ethoxyphenyl)-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
CID 1135821
N'-acetyl-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetohydrazide
CID 1143383
N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide
CID 1143382
ethyl 2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetate
CID 1135876
N-(2,4-dimethoxyphenyl)-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
CID 3190021
N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
CID 1135846
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone
CID 3190044
N-(2-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374021
N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1153473
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromophenyl)acetamide
CID 2603961
N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374112

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide (CID 1143381) is N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide is Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccccc4Br)nnc12)OCO3.
What is the InChIKey of N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide?
The InChIKey is ZOUZFAWAKDGIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3S/c1-11-6-12-7-16-17(28-10-27-16)8-15(12)25-19(11)23-24-20(25)29-9-18(26)22-14-5-3-2-4-13(14)21/h2-8H,9-10H2,1H3,(H,22,26).
What are the key properties of N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide?
N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide has a molecular weight of 471.34 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1143381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).