methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate

C16H25N3O4S2 — CID 90338301

IUPACmethyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate
SMILESCNC(=S)O[C@H](C[C@H](C(C)C)N(C)C(C)=O)c1nc(C(=O)OC)cs1
InChIInChI=1S/C16H25N3O4S2/c1-9(2)12(19(5)10(3)20)7-13(23-16(24)17-4)14-18-11(8-25-14)15(21)22-6/h8-9,12-13H,7H2,1-6H3,(H,17,24)/t12-,13-/m1/s1
InChIKeyZTGJXAQWCHKOJT-CHWSQXEVSA-N
MW387.53 g/mol
LogP2.38
Rot. Bonds7

About methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 90338301) has the molecular formula C16H25N3O4S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate
PubChem CID90338301
Molecular FormulaC16H25N3O4S2
Molecular Weight387.53 g/mol
Exact Mass387.13
IUPAC Namemethyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate
SMILESCNC(=S)O[C@H](C[C@H](C(C)C)N(C)C(C)=O)c1nc(C(=O)OC)cs1
InChIInChI=1S/C16H25N3O4S2/c1-9(2)12(19(5)10(3)20)7-13(23-16(24)17-4)14-18-11(8-25-14)15(21)22-6/h8-9,12-13H,7H2,1-6H3,(H,17,24)/t12-,13-/m1/s1
InChIKeyZTGJXAQWCHKOJT-CHWSQXEVSA-N
XLogP2.38
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515969
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951
methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195210
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 90336414
methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195716
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407077
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 129208098
methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 122521843

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate (CID 90338301) is methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate is CNC(=S)O[C@H](C[C@H](C(C)C)N(C)C(C)=O)c1nc(C(=O)OC)cs1.
What is the InChIKey of methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZTGJXAQWCHKOJT-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H25N3O4S2/c1-9(2)12(19(5)10(3)20)7-13(23-16(24)17-4)14-18-11(8-25-14)15(21)22-6/h8-9,12-13H,7H2,1-6H3,(H,17,24)/t12-,13-/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 387.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90338301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).