3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate

C18H24N4O3S — CID 68743729

IUPAC3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCc1nc(-c2ccccc2)sc1NC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C18H24N4O3S/c1-12-16(26-17(19-12)13-8-6-5-7-9-13)21-18(25)20-14(10-15(23)24)11-22(2,3)4/h5-9,14H,10-11H2,1-4H3,(H2-,20,21,23,24,25)
InChIKeyYGSAVJGVBDPMDE-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.45
Rot. Bonds7

About 3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate

3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 68743729) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID68743729
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCc1nc(-c2ccccc2)sc1NC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C18H24N4O3S/c1-12-16(26-17(19-12)13-8-6-5-7-9-13)21-18(25)20-14(10-15(23)24)11-22(2,3)4/h5-9,14H,10-11H2,1-4H3,(H2-,20,21,23,24,25)
InChIKeyYGSAVJGVBDPMDE-UHFFFAOYSA-N
XLogP1.45
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
N-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-pyridin-3-ylacetamide
CID 75503297
(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 68744388
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-N'-(4-methyl-2-phenyl-1,3-thiazol-5-yl)oxamide
CID 166313285
methyl 2-[4-[[2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)amino]-2-oxoacetyl]amino]phenyl]acetate
CID 167784789
2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122089582
2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 56919999
3-methyl-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]butanamide
CID 60568920
2-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 14318557
4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 9123977
(2R)-4-methyl-2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 119363922
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721046

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate (CID 68743729) is 3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate is Cc1nc(-c2ccccc2)sc1NC(=O)NC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is YGSAVJGVBDPMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-12-16(26-17(19-12)13-8-6-5-7-9-13)21-18(25)20-14(10-15(23)24)11-22(2,3)4/h5-9,14H,10-11H2,1-4H3,(H2-,20,21,23,24,25).
What are the key properties of 3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 376.48 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 68743729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).