(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide

C16H22N4OS — CID 119777368

IUPAC(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(Cc2nnc(NC(=O)[C@@H](N)C(C)(C)C)s2)cc1
InChIInChI=1S/C16H22N4OS/c1-10-5-7-11(8-6-10)9-12-19-20-15(22-12)18-14(21)13(17)16(2,3)4/h5-8,13H,9,17H2,1-4H3,(H,18,20,21)/t13-/m1/s1
InChIKeyVLBXOPADRLTPOQ-CYBMUJFWSA-N
MW318.45 g/mol
LogP2.75
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 119777368) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID119777368
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(Cc2nnc(NC(=O)[C@@H](N)C(C)(C)C)s2)cc1
InChIInChI=1S/C16H22N4OS/c1-10-5-7-11(8-6-10)9-12-19-20-15(22-12)18-14(21)13(17)16(2,3)4/h5-8,13H,9,17H2,1-4H3,(H,18,20,21)/t13-/m1/s1
InChIKeyVLBXOPADRLTPOQ-CYBMUJFWSA-N
XLogP2.75
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pentanamide;hydrochloride
CID 119319962
2-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 103827482
2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 170911206
1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341
2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid
CID 138033239
2-amino-2-(4-methylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 106151126
3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid
CID 122079786
1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 75500132
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 3929087
1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122079781
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641
1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1320470

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 119777368) is (2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide is Cc1ccc(Cc2nnc(NC(=O)[C@@H](N)C(C)(C)C)s2)cc1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is VLBXOPADRLTPOQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-10-5-7-11(8-6-10)9-12-19-20-15(22-12)18-14(21)13(17)16(2,3)4/h5-8,13H,9,17H2,1-4H3,(H,18,20,21)/t13-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 318.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 119777368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).