(2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide

C13H15BrN4OS2 — CID 119321153

IUPAC(2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C13H15BrN4OS2/c1-20-6-5-10(15)11(19)16-13-18-17-12(21-13)8-3-2-4-9(14)7-8/h2-4,7,10H,5-6,15H2,1H3,(H,16,18,19)/t10-/m0/s1
InChIKeyGGHOJURQWGBJIH-JTQLQIEISA-N
MW387.33 g/mol
LogP2.99
Rot. Bonds6

About (2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide (PubChem CID 119321153) has the molecular formula C13H15BrN4OS2 and a molecular weight of 387.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide
PubChem CID119321153
Molecular FormulaC13H15BrN4OS2
Molecular Weight387.33 g/mol
Exact Mass385.99
IUPAC Name(2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C13H15BrN4OS2/c1-20-6-5-10(15)11(19)16-13-18-17-12(21-13)8-3-2-4-9(14)7-8/h2-4,7,10H,5-6,15H2,1H3,(H,16,18,19)/t10-/m0/s1
InChIKeyGGHOJURQWGBJIH-JTQLQIEISA-N
XLogP2.99
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336928
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82105723
2-amino-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]pentanamide;hydrochloride
CID 119264520
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide
CID 5187647
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
CID 104908326
N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide
CID 98396989
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 3309015
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide
CID 42662270
(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 119267011
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 3959448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide (CID 119321153) is (2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1nnc(-c2cccc(Br)c2)s1.
What is the InChIKey of (2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide?
The InChIKey is GGHOJURQWGBJIH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrN4OS2/c1-20-6-5-10(15)11(19)16-13-18-17-12(21-13)8-3-2-4-9(14)7-8/h2-4,7,10H,5-6,15H2,1H3,(H,16,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide has a molecular weight of 387.33 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119321153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).