N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide

C23H21BrN6O4S2 — CID 3311899

IUPACN-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C23H21BrN6O4S2/c1-33-17-9-14(10-18(11-17)34-2)21(32)26-12-19-28-29-23(30(19)16-5-3-15(24)4-6-16)36-13-20(31)27-22-25-7-8-35-22/h3-11H,12-13H2,1-2H3,(H,26,32)(H,25,27,31)
InChIKeyYDRHXJCDUXMVCL-UHFFFAOYSA-N
MW589.50 g/mol
LogP4.16
Rot. Bonds10

About N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide

N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 3311899) has the molecular formula C23H21BrN6O4S2 and a molecular weight of 589.50 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
PubChem CID3311899
Molecular FormulaC23H21BrN6O4S2
Molecular Weight589.50 g/mol
Exact Mass588.02
IUPAC NameN-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C23H21BrN6O4S2/c1-33-17-9-14(10-18(11-17)34-2)21(32)26-12-19-28-29-23(30(19)16-5-3-15(24)4-6-16)36-13-20(31)27-22-25-7-8-35-22/h3-11H,12-13H2,1-2H3,(H,26,32)(H,25,27,31)
InChIKeyYDRHXJCDUXMVCL-UHFFFAOYSA-N
XLogP4.16
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173163
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4163581
5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide
CID 4122171
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 4152186
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44914178
N-[[4-(4-ethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 23847963
4-tert-butyl-N-[[4-(4-ethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3518548
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 5156467
N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5159611
N-[[4-(4-ethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 3524342
N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4152588
N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 4119349

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (CID 3311899) is N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccc(Br)cc2)c1.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
The InChIKey is YDRHXJCDUXMVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN6O4S2/c1-33-17-9-14(10-18(11-17)34-2)21(32)26-12-19-28-29-23(30(19)16-5-3-15(24)4-6-16)36-13-20(31)27-22-25-7-8-35-22/h3-11H,12-13H2,1-2H3,(H,26,32)(H,25,27,31).
What are the key properties of N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide?
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 589.50 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 3311899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).