N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C21H15BrN6OS2 — CID 23917004

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)nc21
InChIInChI=1S/C21H15BrN6OS2/c1-28-16-5-3-2-4-14(16)18-19(28)25-21(27-26-18)31-11-17(29)24-20-23-15(10-30-20)12-6-8-13(22)9-7-12/h2-10H,11H2,1H3,(H,23,24,29)
InChIKeyNAVRTSUVVMXRAC-UHFFFAOYSA-N
MW511.43 g/mol
LogP5.13
Rot. Bonds5

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 23917004) has the molecular formula C21H15BrN6OS2 and a molecular weight of 511.43 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID23917004
Molecular FormulaC21H15BrN6OS2
Molecular Weight511.43 g/mol
Exact Mass509.99
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)nc21
InChIInChI=1S/C21H15BrN6OS2/c1-28-16-5-3-2-4-14(16)18-19(28)25-21(27-26-18)31-11-17(29)24-20-23-15(10-30-20)12-6-8-13(22)9-7-12/h2-10H,11H2,1H3,(H,23,24,29)
InChIKeyNAVRTSUVVMXRAC-UHFFFAOYSA-N
XLogP5.13
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23745772
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715656
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19726719
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 6415284
N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813183
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973151
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19637833
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 6415836
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5290715
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 18808636

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 23917004) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is Cn1c2ccccc2c2nnc(SCC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)nc21.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is NAVRTSUVVMXRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6OS2/c1-28-16-5-3-2-4-14(16)18-19(28)25-21(27-26-18)31-11-17(29)24-20-23-15(10-30-20)12-6-8-13(22)9-7-12/h2-10H,11H2,1H3,(H,23,24,29).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 511.43 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 23917004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).