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

C16H22N4OS — CID 119787265

IUPAC(2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide
SMILESCc1cc(C)cc(-c2nnc(NC(=O)[C@@H](N)CC(C)C)s2)c1
InChIInChI=1S/C16H22N4OS/c1-9(2)5-13(17)14(21)18-16-20-19-15(22-16)12-7-10(3)6-11(4)8-12/h6-9,13H,5,17H2,1-4H3,(H,18,20,21)/t13-/m0/s1
InChIKeySJTJWYSRCKOVSN-ZDUSSCGKSA-N
MW318.45 g/mol
LogP3.13
Rot. Bonds5

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

(2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide (PubChem CID 119787265) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide
PubChem CID119787265
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide
SMILESCc1cc(C)cc(-c2nnc(NC(=O)[C@@H](N)CC(C)C)s2)c1
InChIInChI=1S/C16H22N4OS/c1-9(2)5-13(17)14(21)18-16-20-19-15(22-16)12-7-10(3)6-11(4)8-12/h6-9,13H,5,17H2,1-4H3,(H,18,20,21)/t13-/m0/s1
InChIKeySJTJWYSRCKOVSN-ZDUSSCGKSA-N
XLogP3.13
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119325693
(2S)-2-amino-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pentanamide
CID 119679541
2-amino-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 42757431
(2S)-2-amino-N-(4,6-dimethyl-2-pyridinyl)-4-methylpentanamide
CID 10704927
(2S)-2-amino-4-methyl-N-(1,3,4-thiadiazol-2-yl)pentanamide
CID 13145508
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82105744
2-ethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3357171
(2R)-2-amino-N-(2,6-dibromo-4-methylphenyl)-4-methylpentanamide
CID 28991563
2-amino-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
CID 120987607
2-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 24690389
4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride
CID 120932965
N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82105723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide (CID 119787265) is (2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide is Cc1cc(C)cc(-c2nnc(NC(=O)[C@@H](N)CC(C)C)s2)c1.
What is the InChIKey of (2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide?
The InChIKey is SJTJWYSRCKOVSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-9(2)5-13(17)14(21)18-16-20-19-15(22-16)12-7-10(3)6-11(4)8-12/h6-9,13H,5,17H2,1-4H3,(H,18,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide?
(2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide has a molecular weight of 318.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide is sourced from PubChem (CID 119787265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).