(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide

C23H24N4O2S — CID 7495405

IUPAC(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
SMILESCc1cccc(-c2nnc(NC(=O)[C@H](NC(=O)/C=C/c3ccccc3)C(C)C)s2)c1
InChIInChI=1S/C23H24N4O2S/c1-15(2)20(24-19(28)13-12-17-9-5-4-6-10-17)21(29)25-23-27-26-22(30-23)18-11-7-8-16(3)14-18/h4-15,20H,1-3H3,(H,24,28)(H,25,27,29)/b13-12+/t20-/m1/s1
InChIKeyKNHJQOMEEIJAPA-DRUFCSCSSA-N
MW420.54 g/mol
LogP4.31
Rot. Bonds7

About (2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide

(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide (PubChem CID 7495405) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
PubChem CID7495405
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
SMILESCc1cccc(-c2nnc(NC(=O)[C@H](NC(=O)/C=C/c3ccccc3)C(C)C)s2)c1
InChIInChI=1S/C23H24N4O2S/c1-15(2)20(24-19(28)13-12-17-9-5-4-6-10-17)21(29)25-23-27-26-22(30-23)18-11-7-8-16(3)14-18/h4-15,20H,1-3H3,(H,24,28)(H,25,27,29)/b13-12+/t20-/m1/s1
InChIKeyKNHJQOMEEIJAPA-DRUFCSCSSA-N
XLogP4.31
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
(2S,3R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
CID 92516940
2-[(2-methoxyacetyl)amino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3681606
3-chloro-N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 5046110
2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
(E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 744042
(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 7301594
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 98406329
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4080711
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753
(2R)-2-(benzylcarbamoylamino)-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 93106646

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
The IUPAC name of (2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide (CID 7495405) is (2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide.
What is the SMILES notation for (2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
The canonical SMILES for (2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide is Cc1cccc(-c2nnc(NC(=O)[C@H](NC(=O)/C=C/c3ccccc3)C(C)C)s2)c1.
What is the InChIKey of (2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
The InChIKey is KNHJQOMEEIJAPA-DRUFCSCSSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-15(2)20(24-19(28)13-12-17-9-5-4-6-10-17)21(29)25-23-27-26-22(30-23)18-11-7-8-16(3)14-18/h4-15,20H,1-3H3,(H,24,28)(H,25,27,29)/b13-12+/t20-/m1/s1.
What are the key properties of (2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide?
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide has a molecular weight of 420.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide is sourced from PubChem (CID 7495405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).