2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide

C18H26N6O3S3 — CID 4849397

IUPAC2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
SMILESCSc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)n1N
InChIInChI=1S/C18H26N6O3S3/c1-13-7-8-14(11-15(13)30(26,27)23-9-5-3-4-6-10-23)20-16(25)12-29-18-22-21-17(28-2)24(18)19/h7-8,11H,3-6,9-10,12,19H2,1-2H3,(H,20,25)
InChIKeyMDFOQTLEGRQHPC-UHFFFAOYSA-N
MW470.65 g/mol
LogP2.32
Rot. Bonds7

About 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide

2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide (PubChem CID 4849397) has the molecular formula C18H26N6O3S3 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
PubChem CID4849397
Molecular FormulaC18H26N6O3S3
Molecular Weight470.65 g/mol
Exact Mass470.12
IUPAC Name2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
SMILESCSc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)n1N
InChIInChI=1S/C18H26N6O3S3/c1-13-7-8-14(11-15(13)30(26,27)23-9-5-3-4-6-10-23)20-16(25)12-29-18-22-21-17(28-2)24(18)19/h7-8,11H,3-6,9-10,12,19H2,1-2H3,(H,20,25)
InChIKeyMDFOQTLEGRQHPC-UHFFFAOYSA-N
XLogP2.32
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
CID 42102451
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16516592
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530317
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2562940
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-pyrazol-1-ylpropanamide
CID 86979931
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 31009791
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 17454590
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4005742

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide (CID 4849397) is 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide is CSc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)n1N.
What is the InChIKey of 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
The InChIKey is MDFOQTLEGRQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S3/c1-13-7-8-14(11-15(13)30(26,27)23-9-5-3-4-6-10-23)20-16(25)12-29-18-22-21-17(28-2)24(18)19/h7-8,11H,3-6,9-10,12,19H2,1-2H3,(H,20,25).
What are the key properties of 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide has a molecular weight of 470.65 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 4849397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).