2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

C20H28N4O3S — CID 42757802

IUPAC2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)C(C)(C)C)C(=O)Nc1nnc(-c2cccc(OC)c2)s1
InChIInChI=1S/C20H28N4O3S/c1-7-12(2)15(21-18(26)20(3,4)5)16(25)22-19-24-23-17(28-19)13-9-8-10-14(11-13)27-6/h8-12,15H,7H2,1-6H3,(H,21,26)(H,22,24,25)
InChIKeyQNYYWGKHKFVTPI-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.73
Rot. Bonds7

About 2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (PubChem CID 42757802) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
PubChem CID42757802
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)C(C)(C)C)C(=O)Nc1nnc(-c2cccc(OC)c2)s1
InChIInChI=1S/C20H28N4O3S/c1-7-12(2)15(21-18(26)20(3,4)5)16(25)22-19-24-23-17(28-19)13-9-8-10-14(11-13)27-6/h8-12,15H,7H2,1-6H3,(H,21,26)(H,22,24,25)
InChIKeyQNYYWGKHKFVTPI-UHFFFAOYSA-N
XLogP3.73
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 7218766
N-[(2R,3R)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7283343
2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 4530263
(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide
CID 7412372
(2S,3R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 812182
N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[(2-phenylmethoxyacetyl)amino]pentanamide
CID 3953615
(2R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7414353
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42771811
N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
CID 98306060
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 42662296
(2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 93100394

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (CID 42757802) is 2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is CCC(C)C(NC(=O)C(C)(C)C)C(=O)Nc1nnc(-c2cccc(OC)c2)s1.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The InChIKey is QNYYWGKHKFVTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-7-12(2)15(21-18(26)20(3,4)5)16(25)22-19-24-23-17(28-19)13-9-8-10-14(11-13)27-6/h8-12,15H,7H2,1-6H3,(H,21,26)(H,22,24,25).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide has a molecular weight of 404.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 42757802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).