methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate

C25H32FN3O4S — CID 158088246

IUPACmethyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1nc([C@@H](C)N(C(=O)[C@H]2CCCCO2)C2CC2)sc1-c1ccccc1F
InChIInChI=1S/C25H32FN3O4S/c1-16(29(17-12-13-17)24(30)21-11-5-6-15-33-21)23-28-20(10-7-14-27-25(31)32-2)22(34-23)18-8-3-4-9-19(18)26/h3-4,8-9,16-17,21H,5-7,10-15H2,1-2H3,(H,27,31)/t16-,21-/m1/s1
InChIKeyFNTVIUFIHFEKTN-IIBYNOLFSA-N
MW489.61 g/mol
LogP4.86
Rot. Bonds9

About methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate

methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate (PubChem CID 158088246) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate
PubChem CID158088246
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Namemethyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1nc([C@@H](C)N(C(=O)[C@H]2CCCCO2)C2CC2)sc1-c1ccccc1F
InChIInChI=1S/C25H32FN3O4S/c1-16(29(17-12-13-17)24(30)21-11-5-6-15-33-21)23-28-20(10-7-14-27-25(31)32-2)22(34-23)18-8-3-4-9-19(18)26/h3-4,8-9,16-17,21H,5-7,10-15H2,1-2H3,(H,27,31)/t16-,21-/m1/s1
InChIKeyFNTVIUFIHFEKTN-IIBYNOLFSA-N
XLogP4.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate (CID 158088246) is methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate is COC(=O)NCCCc1nc([C@@H](C)N(C(=O)[C@H]2CCCCO2)C2CC2)sc1-c1ccccc1F.
What is the InChIKey of methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate?
The InChIKey is FNTVIUFIHFEKTN-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-16(29(17-12-13-17)24(30)21-11-5-6-15-33-21)23-28-20(10-7-14-27-25(31)32-2)22(34-23)18-8-3-4-9-19(18)26/h3-4,8-9,16-17,21H,5-7,10-15H2,1-2H3,(H,27,31)/t16-,21-/m1/s1.
What are the key properties of methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate?
methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate has a molecular weight of 489.61 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate is sourced from PubChem (CID 158088246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).