N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide

C27H28BrClN6O2S — CID 16728270

IUPACN-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide
SMILESCCc1ccc(-n2c(Br)nnc2SCC(=O)Nc2ccc(C(=O)NCC(C)(C)N)cc2Cl)c2ccccc12
InChIInChI=1S/C27H28BrClN6O2S/c1-4-16-10-12-22(19-8-6-5-7-18(16)19)35-25(28)33-34-26(35)38-14-23(36)32-21-11-9-17(13-20(21)29)24(37)31-15-27(2,3)30/h5-13H,4,14-15,30H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyZSPJFVOZOCHFIZ-UHFFFAOYSA-N
MW615.99 g/mol
LogP5.60
Rot. Bonds9

About N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide

N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide (PubChem CID 16728270) has the molecular formula C27H28BrClN6O2S and a molecular weight of 615.99 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide
PubChem CID16728270
Molecular FormulaC27H28BrClN6O2S
Molecular Weight615.99 g/mol
Exact Mass614.09
IUPAC NameN-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide
SMILESCCc1ccc(-n2c(Br)nnc2SCC(=O)Nc2ccc(C(=O)NCC(C)(C)N)cc2Cl)c2ccccc12
InChIInChI=1S/C27H28BrClN6O2S/c1-4-16-10-12-22(19-8-6-5-7-18(16)19)35-25(28)33-34-26(35)38-14-23(36)32-21-11-9-17(13-20(21)29)24(37)31-15-27(2,3)30/h5-13H,4,14-15,30H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyZSPJFVOZOCHFIZ-UHFFFAOYSA-N
XLogP5.60
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.99
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide
CID 16728264
ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetate
CID 16728244
4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
CID 71727444
4-amino-3-chlorobenzoic acid;3-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;3-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;N-(2-chloro-4-methylphenyl)-2-hydroxyacetamide;methane
CID 159818284
3,4-dichloro-N-[(1R)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126346736
3,4-dichloro-N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347776
3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126368642
N-(4-bromo-2-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126102094
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126355154
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7730969
3,4-dichloro-N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360491
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335799

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide (CID 16728270) is N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide is CCc1ccc(-n2c(Br)nnc2SCC(=O)Nc2ccc(C(=O)NCC(C)(C)N)cc2Cl)c2ccccc12.
What is the InChIKey of N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide?
The InChIKey is ZSPJFVOZOCHFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN6O2S/c1-4-16-10-12-22(19-8-6-5-7-18(16)19)35-25(28)33-34-26(35)38-14-23(36)32-21-11-9-17(13-20(21)29)24(37)31-15-27(2,3)30/h5-13H,4,14-15,30H2,1-3H3,(H,31,37)(H,32,36).
What are the key properties of N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide?
N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide has a molecular weight of 615.99 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide is sourced from PubChem (CID 16728270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).