2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide

C19H20BrN5O2S2 — CID 55540840

IUPAC2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(-c3cccs3)n2CCC(N)=O)c(Br)c1
InChIInChI=1S/C19H20BrN5O2S2/c1-11-5-6-14(13(20)10-11)22-18(27)12(2)29-19-24-23-17(15-4-3-9-28-15)25(19)8-7-16(21)26/h3-6,9-10,12H,7-8H2,1-2H3,(H2,21,26)(H,22,27)
InChIKeyKBGWADXDQCDJAR-UHFFFAOYSA-N
MW494.44 g/mol
LogP4.07
Rot. Bonds8

About 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide

2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide (PubChem CID 55540840) has the molecular formula C19H20BrN5O2S2 and a molecular weight of 494.44 g/mol. Its IUPAC name is 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide
PubChem CID55540840
Molecular FormulaC19H20BrN5O2S2
Molecular Weight494.44 g/mol
Exact Mass493.02
IUPAC Name2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(-c3cccs3)n2CCC(N)=O)c(Br)c1
InChIInChI=1S/C19H20BrN5O2S2/c1-11-5-6-14(13(20)10-11)22-18(27)12(2)29-19-24-23-17(15-4-3-9-28-15)25(19)8-7-16(21)26/h3-6,9-10,12H,7-8H2,1-2H3,(H2,21,26)(H,22,27)
InChIKeyKBGWADXDQCDJAR-UHFFFAOYSA-N
XLogP4.07
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55540742
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46510786
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 55540841
N-(2-bromo-4-methylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46639627
N-(2,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280586
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2586468
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 51235079
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55541235
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7300168
3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18277860
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2633812
2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 24621296

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide?
The IUPAC name of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide (CID 55540840) is 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide?
The canonical SMILES for 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nnc(-c3cccs3)n2CCC(N)=O)c(Br)c1.
What is the InChIKey of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide?
The InChIKey is KBGWADXDQCDJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2S2/c1-11-5-6-14(13(20)10-11)22-18(27)12(2)29-19-24-23-17(15-4-3-9-28-15)25(19)8-7-16(21)26/h3-6,9-10,12H,7-8H2,1-2H3,(H2,21,26)(H,22,27).
What are the key properties of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide?
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide has a molecular weight of 494.44 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide is sourced from PubChem (CID 55540840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).