3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid

C17H29N3O5S — CID 18549941

IUPAC3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCCOc1nsc(NC(=O)NCC(C)(C)CO)c1C(=O)O
InChIInChI=1S/C17H29N3O5S/c1-4-5-6-7-8-9-25-13-12(15(22)23)14(26-20-13)19-16(24)18-10-17(2,3)11-21/h21H,4-11H2,1-3H3,(H,22,23)(H2,18,19,24)
InChIKeyMJBAKAUBUUUWGU-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.33
Rot. Bonds12

About 3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid

3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18549941) has the molecular formula C17H29N3O5S and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID18549941
Molecular FormulaC17H29N3O5S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC Name3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCCOc1nsc(NC(=O)NCC(C)(C)CO)c1C(=O)O
InChIInChI=1S/C17H29N3O5S/c1-4-5-6-7-8-9-25-13-12(15(22)23)14(26-20-13)19-16(24)18-10-17(2,3)11-21/h21H,4-11H2,1-3H3,(H,22,23)(H2,18,19,24)
InChIKeyMJBAKAUBUUUWGU-UHFFFAOYSA-N
XLogP3.33
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550201
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid
CID 18550927
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550931
3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550146
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550546
3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549904
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550176
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550491
ethyl 3-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 103383657

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18549941) is 3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid is CCCCCCCOc1nsc(NC(=O)NCC(C)(C)CO)c1C(=O)O.
What is the InChIKey of 3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is MJBAKAUBUUUWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5S/c1-4-5-6-7-8-9-25-13-12(15(22)23)14(26-20-13)19-16(24)18-10-17(2,3)11-21/h21H,4-11H2,1-3H3,(H,22,23)(H2,18,19,24).
What are the key properties of 3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 387.50 g/mol, XLogP of 3.33, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).