methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C14H22N2O4S — CID 59515969

IUPACmethyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(O)CC(C(C)C)N(C)C(C)=O)n1
InChIInChI=1S/C14H22N2O4S/c1-8(2)11(16(4)9(3)17)6-12(18)13-15-10(7-21-13)14(19)20-5/h7-8,11-12,18H,6H2,1-5H3
InChIKeySXFXBNIMBIRULN-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.86
Rot. Bonds6

About methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 59515969) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID59515969
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(O)CC(C(C)C)N(C)C(C)=O)n1
InChIInChI=1S/C14H22N2O4S/c1-8(2)11(16(4)9(3)17)6-12(18)13-15-10(7-21-13)14(19)20-5/h7-8,11-12,18H,6H2,1-5H3
InChIKeySXFXBNIMBIRULN-UHFFFAOYSA-N
XLogP1.86
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 90336414
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate
CID 90338301
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123741675
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-(methylideneamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 148570983
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
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 59515969) is methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(O)CC(C(C)C)N(C)C(C)=O)n1.
What is the InChIKey of methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is SXFXBNIMBIRULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-8(2)11(16(4)9(3)17)6-12(18)13-15-10(7-21-13)14(19)20-5/h7-8,11-12,18H,6H2,1-5H3.
What are the key properties of methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59515969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).