3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid

C15H18N4O3S — CID 122079786

IUPAC3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(Cc2nnc(NC(=O)N(C)CCC(=O)O)s2)cc1
InChIInChI=1S/C15H18N4O3S/c1-10-3-5-11(6-4-10)9-12-17-18-14(23-12)16-15(22)19(2)8-7-13(20)21/h3-6H,7-9H2,1-2H3,(H,20,21)(H,16,18,22)
InChIKeyMTTSNHFPVWMINO-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.38
Rot. Bonds6

About 3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid

3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid (PubChem CID 122079786) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid
PubChem CID122079786
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(Cc2nnc(NC(=O)N(C)CCC(=O)O)s2)cc1
InChIInChI=1S/C15H18N4O3S/c1-10-3-5-11(6-4-10)9-12-17-18-14(23-12)16-15(22)19(2)8-7-13(20)21/h3-6H,7-9H2,1-2H3,(H,20,21)(H,16,18,22)
InChIKeyMTTSNHFPVWMINO-UHFFFAOYSA-N
XLogP2.38
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 75500132
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
(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 119777368
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 8696893
2-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pentanamide;hydrochloride
CID 119319962
1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122079781
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1320470
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 4628738

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid (CID 122079786) is 3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid is Cc1ccc(Cc2nnc(NC(=O)N(C)CCC(=O)O)s2)cc1.
What is the InChIKey of 3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid?
The InChIKey is MTTSNHFPVWMINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-10-3-5-11(6-4-10)9-12-17-18-14(23-12)16-15(22)19(2)8-7-13(20)21/h3-6H,7-9H2,1-2H3,(H,20,21)(H,16,18,22).
What are the key properties of 3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid?
3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid has a molecular weight of 334.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122079786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).