methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate

C24H31FN4O4S — CID 118313192

IUPACmethyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)sc1-c1ccc(F)cn1
InChIInChI=1S/C24H31FN4O4S/c1-15(29(18-6-7-18)23(30)20-14-26-10-11-33-20)21-12-16(4-3-9-27-24(31)32-2)22(34-21)19-8-5-17(25)13-28-19/h5,8,12-13,15,18,20,26H,3-4,6-7,9-11,14H2,1-2H3,(H,27,31)/t15-,20-/m1/s1
InChIKeyXPSOISJEKZGNJW-FOIQADDNSA-N
MW490.60 g/mol
LogP3.28
Rot. Bonds9

About methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate

methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate (PubChem CID 118313192) has the molecular formula C24H31FN4O4S and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate
PubChem CID118313192
Molecular FormulaC24H31FN4O4S
Molecular Weight490.60 g/mol
Exact Mass490.21
IUPAC Namemethyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)sc1-c1ccc(F)cn1
InChIInChI=1S/C24H31FN4O4S/c1-15(29(18-6-7-18)23(30)20-14-26-10-11-33-20)21-12-16(4-3-9-27-24(31)32-2)22(34-21)19-8-5-17(25)13-28-19/h5,8,12-13,15,18,20,26H,3-4,6-7,9-11,14H2,1-2H3,(H,27,31)/t15-,20-/m1/s1
InChIKeyXPSOISJEKZGNJW-FOIQADDNSA-N
XLogP3.28
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate (CID 118313192) is methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)sc1-c1ccc(F)cn1.
What is the InChIKey of methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate?
The InChIKey is XPSOISJEKZGNJW-FOIQADDNSA-N. The full InChI is InChI=1S/C24H31FN4O4S/c1-15(29(18-6-7-18)23(30)20-14-26-10-11-33-20)21-12-16(4-3-9-27-24(31)32-2)22(34-21)19-8-5-17(25)13-28-19/h5,8,12-13,15,18,20,26H,3-4,6-7,9-11,14H2,1-2H3,(H,27,31)/t15-,20-/m1/s1.
What are the key properties of methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate?
methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate has a molecular weight of 490.60 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(5-fluoro-2-pyridinyl)thiophen-3-yl]propyl]carbamate is sourced from PubChem (CID 118313192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).