(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C14H16BrN3OS — CID 7090631

IUPAC(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccccc1-c1nnc(NC(=O)[C@H](Br)C(C)C)s1
InChIInChI=1S/C14H16BrN3OS/c1-8(2)11(15)12(19)16-14-18-17-13(20-14)10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H,16,18,19)/t11-/m1/s1
InChIKeyBWADFIRMTREXKT-LLVKDONJSA-N
MW354.27 g/mol
LogP3.87
Rot. Bonds4

About (2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 7090631) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is (2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID7090631
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccccc1-c1nnc(NC(=O)[C@H](Br)C(C)C)s1
InChIInChI=1S/C14H16BrN3OS/c1-8(2)11(15)12(19)16-14-18-17-13(20-14)10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H,16,18,19)/t11-/m1/s1
InChIKeyBWADFIRMTREXKT-LLVKDONJSA-N
XLogP3.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2S)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163764
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1451463
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 4668562
4-fluoro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3656618
methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163812
5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 18524386
2,5-bis(2-methylphenyl)-1,3,4-thiadiazole
CID 139674338
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 5170199
2-(4-methoxyphenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 5082553
1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 39754189
(2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
CID 119745126
N-ethyl-5-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 25220460

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 7090631) is (2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is Cc1ccccc1-c1nnc(NC(=O)[C@H](Br)C(C)C)s1.
What is the InChIKey of (2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is BWADFIRMTREXKT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-8(2)11(15)12(19)16-14-18-17-13(20-14)10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H,16,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 354.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 7090631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).