2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid

C20H34N2O4S2 — CID 154959074

IUPAC2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCSN(C(=O)CCCC)C(CC(O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C20H34N2O4S2/c1-5-7-9-11-28-22(18(24)10-8-6-2)16(14(3)4)12-17(23)19-21-15(13-27-19)20(25)26/h13-14,16-17,23H,5-12H2,1-4H3,(H,25,26)
InChIKeyPFWARVMGFWDWPC-UHFFFAOYSA-N
MW430.64 g/mol
LogP5.15
Rot. Bonds14

About 2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid

2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 154959074) has the molecular formula C20H34N2O4S2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID154959074
Molecular FormulaC20H34N2O4S2
Molecular Weight430.64 g/mol
Exact Mass430.20
IUPAC Name2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCSN(C(=O)CCCC)C(CC(O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C20H34N2O4S2/c1-5-7-9-11-28-22(18(24)10-8-6-2)16(14(3)4)12-17(23)19-21-15(13-27-19)20(25)26/h13-14,16-17,23H,5-12H2,1-4H3,(H,25,26)
InChIKeyPFWARVMGFWDWPC-UHFFFAOYSA-N
XLogP5.15
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
CID 123957885
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 167304132
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-enoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 134516142
CID 167550206
CID 167550206
CID 167643546
CID 167643546
2-[(1R,3S)-1-hydroxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid;2-[(1R,3S)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 162007197
methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515969
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 90336414
2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 168969089
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 142543096

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 154959074) is 2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid is CCCCCSN(C(=O)CCCC)C(CC(O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PFWARVMGFWDWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4S2/c1-5-7-9-11-28-22(18(24)10-8-6-2)16(14(3)4)12-17(23)19-21-15(13-27-19)20(25)26/h13-14,16-17,23H,5-12H2,1-4H3,(H,25,26).
What are the key properties of 2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 430.64 g/mol, XLogP of 5.15, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 154959074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).