(3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide

C23H34N4O2S — CID 7347910

IUPAC(3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide
SMILESCc1ccc(-c2nnc(NC(=O)[C@@H](NC(=O)C[C@H](C)CC(C)(C)C)C(C)C)s2)cc1
InChIInChI=1S/C23H34N4O2S/c1-14(2)19(24-18(28)12-16(4)13-23(5,6)7)20(29)25-22-27-26-21(30-22)17-10-8-15(3)9-11-17/h8-11,14,16,19H,12-13H2,1-7H3,(H,24,28)(H,25,27,29)/t16-,19-/m0/s1
InChIKeyYYXLIXMOTVKIBW-LPHOPBHVSA-N
MW430.62 g/mol
LogP5.06
Rot. Bonds8

About (3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide

(3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide (PubChem CID 7347910) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is (3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name(3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide
PubChem CID7347910
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name(3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide
SMILESCc1ccc(-c2nnc(NC(=O)[C@@H](NC(=O)C[C@H](C)CC(C)(C)C)C(C)C)s2)cc1
InChIInChI=1S/C23H34N4O2S/c1-14(2)19(24-18(28)12-16(4)13-23(5,6)7)20(29)25-22-27-26-21(30-22)17-10-8-15(3)9-11-17/h8-11,14,16,19H,12-13H2,1-7H3,(H,24,28)(H,25,27,29)/t16-,19-/m0/s1
InChIKeyYYXLIXMOTVKIBW-LPHOPBHVSA-N
XLogP5.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753
(3R)-N-[(2R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3,5,5-trimethylhexanamide
CID 7356329
(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
CID 7295056
3,5,5-trimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)hexanamide
CID 134157729
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide
CID 3460408
3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide
CID 7495254
N-[(2R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 7399918
2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4226536
(3R)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5,5-trimethylhexanamide
CID 93100232
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 4297338
N-[(2S,3R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 7283084
2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3441616

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
The IUPAC name of (3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide (CID 7347910) is (3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for (3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for (3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide is Cc1ccc(-c2nnc(NC(=O)[C@@H](NC(=O)C[C@H](C)CC(C)(C)C)C(C)C)s2)cc1.
What is the InChIKey of (3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
The InChIKey is YYXLIXMOTVKIBW-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-14(2)19(24-18(28)12-16(4)13-23(5,6)7)20(29)25-22-27-26-21(30-22)17-10-8-15(3)9-11-17/h8-11,14,16,19H,12-13H2,1-7H3,(H,24,28)(H,25,27,29)/t16-,19-/m0/s1.
What are the key properties of (3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
(3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide has a molecular weight of 430.62 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 7347910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).