6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid

C14H23N3O3S — CID 66390146

IUPAC6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)c1csc(C(C)N)n1)CCC(=O)O
InChIInChI=1S/C14H23N3O3S/c1-3-10(4-5-12(18)19)6-7-16-13(20)11-8-21-14(17-11)9(2)15/h8-10H,3-7,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyYGMYZQNAGDWDAC-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.17
Rot. Bonds9

About 6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid

6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid (PubChem CID 66390146) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid
PubChem CID66390146
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid
SMILESCCC(CCNC(=O)c1csc(C(C)N)n1)CCC(=O)O
InChIInChI=1S/C14H23N3O3S/c1-3-10(4-5-12(18)19)6-7-16-13(20)11-8-21-14(17-11)9(2)15/h8-10H,3-7,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyYGMYZQNAGDWDAC-UHFFFAOYSA-N
XLogP2.17
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]heptanoic acid
CID 65199713
2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide
CID 113287433
2-(1-aminoethyl)-N-[3-(dimethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 66374195
2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide
CID 66374975
2-(1-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374745
2-(1-aminoethyl)-N-(3-propoxypropyl)-1,3-thiazole-4-carboxamide
CID 82939939
4-methyl-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 65199664
2-(1-aminoethyl)-N-ethyl-N-(2-ethylbutyl)-1,3-thiazole-4-carboxamide
CID 66388664
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
2-(1-aminoethyl)-N-[2-(dimethylamino)-3-ethylpentyl]-1,3-thiazole-4-carboxamide
CID 66388934
1-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433669
2-(1-aminoethyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 3432872

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid?
The IUPAC name of 6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid (CID 66390146) is 6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid is CCC(CCNC(=O)c1csc(C(C)N)n1)CCC(=O)O.
What is the InChIKey of 6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid?
The InChIKey is YGMYZQNAGDWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-10(4-5-12(18)19)6-7-16-13(20)11-8-21-14(17-11)9(2)15/h8-10H,3-7,15H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid?
6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid is sourced from PubChem (CID 66390146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).