ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate

C21H32N2O5S — CID 137407077

IUPACethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate
SMILESC#CCOC(CC(C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)OCC)cs1
InChIInChI=1S/C21H32N2O5S/c1-9-11-27-17(18-22-15(13-29-18)19(24)26-10-2)12-16(14(3)4)23(8)20(25)28-21(5,6)7/h1,13-14,16-17H,10-12H2,2-8H3
InChIKeyOZEJPGJZLPQPKF-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.29
Rot. Bonds9

About ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate (PubChem CID 137407077) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate
PubChem CID137407077
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Nameethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate
SMILESC#CCOC(CC(C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)OCC)cs1
InChIInChI=1S/C21H32N2O5S/c1-9-11-27-17(18-22-15(13-29-18)19(24)26-10-2)12-16(14(3)4)23(8)20(25)28-21(5,6)7/h1,13-14,16-17H,10-12H2,2-8H3
InChIKeyOZEJPGJZLPQPKF-UHFFFAOYSA-N
XLogP4.29
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylic acid
CID 137406959
ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407060
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 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195210
ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3-[hex-5-ynyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 174159031
ethyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 142543114
2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 147666122
ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 166699642
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
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 156904111
ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 137361153
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 162529878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate (CID 137407077) is ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate is C#CCOC(CC(C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OZEJPGJZLPQPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-9-11-27-17(18-22-15(13-29-18)19(24)26-10-2)12-16(14(3)4)23(8)20(25)28-21(5,6)7/h1,13-14,16-17H,10-12H2,2-8H3.
What are the key properties of ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 424.56 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137407077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).