N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide

C19H21N5O2S2 — CID 1439508

IUPACN-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2C)c1
InChIInChI=1S/C19H21N5O2S2/c1-4-16(25)20-13-8-7-12(2)14(10-13)21-17(26)11-28-19-23-22-18(24(19)3)15-6-5-9-27-15/h5-10H,4,11H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyWNULYNRZKWQQPE-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.93
Rot. Bonds7

About N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide

N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 1439508) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
PubChem CID1439508
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC NameN-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2C)c1
InChIInChI=1S/C19H21N5O2S2/c1-4-16(25)20-13-8-7-12(2)14(10-13)21-17(26)11-28-19-23-22-18(24(19)3)15-6-5-9-27-15/h5-10H,4,11H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyWNULYNRZKWQQPE-UHFFFAOYSA-N
XLogP3.93
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155258
N-(4-ethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071879
2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 1439482
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 46661707
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24572485
N-(1H-indazol-6-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1248857
N-[3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 5018636
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071883
3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439500
N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclohexanecarboxamide
CID 1439485
N-[4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-3-phenylpropanamide
CID 1439442
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The IUPAC name of N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide (CID 1439508) is N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2C)c1.
What is the InChIKey of N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
The InChIKey is WNULYNRZKWQQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-4-16(25)20-13-8-7-12(2)14(10-13)21-17(26)11-28-19-23-22-18(24(19)3)15-6-5-9-27-15/h5-10H,4,11H2,1-3H3,(H,20,25)(H,21,26).
What are the key properties of N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide?
N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 415.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 1439508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).