2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C23H28N4O2S — CID 7296694

IUPAC2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCOc1cccc(Cc2nsc(N(C)CC(=O)N[C@@H](C)CCc3ccccc3)n2)c1
InChIInChI=1S/C23H28N4O2S/c1-17(12-13-18-8-5-4-6-9-18)24-22(28)16-27(2)23-25-21(26-30-23)15-19-10-7-11-20(14-19)29-3/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyHPBHBMHWVTXQOV-KRWDZBQOSA-N
MW424.57 g/mol
LogP3.71
Rot. Bonds10

About 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 7296694) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID7296694
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCOc1cccc(Cc2nsc(N(C)CC(=O)N[C@@H](C)CCc3ccccc3)n2)c1
InChIInChI=1S/C23H28N4O2S/c1-17(12-13-18-8-5-4-6-9-18)24-22(28)16-27(2)23-25-21(26-30-23)15-19-10-7-11-20(14-19)29-3/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyHPBHBMHWVTXQOV-KRWDZBQOSA-N
XLogP3.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-(4-phenylbutan-2-yl)acetamide
CID 3568628
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7355977
2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide
CID 3622092
2-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 3276873
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
CID 3543809
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-piperidin-1-ylethanone
CID 4035762
N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3993422
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide
CID 4209267
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 27209685
N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 5116608
4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide
CID 59362045
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone
CID 4030479

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 7296694) is 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide is COc1cccc(Cc2nsc(N(C)CC(=O)N[C@@H](C)CCc3ccccc3)n2)c1.
What is the InChIKey of 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is HPBHBMHWVTXQOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17(12-13-18-8-5-4-6-9-18)24-22(28)16-27(2)23-25-21(26-30-23)15-19-10-7-11-20(14-19)29-3/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,24,28)/t17-/m0/s1.
What are the key properties of 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 7296694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).