(2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

C26H28N4O3S — CID 40918758

IUPAC(2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccc(N4CCOCC4)nc3)[C@H]2c2cccs2)cc1
InChIInChI=1S/C26H28N4O3S/c1-18-4-7-20(8-5-18)30-24(31)15-21(25(30)22-3-2-14-34-22)26(32)28-17-19-6-9-23(27-16-19)29-10-12-33-13-11-29/h2-9,14,16,21,25H,10-13,15,17H2,1H3,(H,28,32)/t21-,25-/m0/s1
InChIKeyUUONIFOUNGIJMD-OFVILXPXSA-N
MW476.60 g/mol
LogP3.70
Rot. Bonds6

About (2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

(2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 40918758) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is (2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID40918758
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name(2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccc(N4CCOCC4)nc3)[C@H]2c2cccs2)cc1
InChIInChI=1S/C26H28N4O3S/c1-18-4-7-20(8-5-18)30-24(31)15-21(25(30)22-3-2-14-34-22)26(32)28-17-19-6-9-23(27-16-19)29-10-12-33-13-11-29/h2-9,14,16,21,25H,10-13,15,17H2,1H3,(H,28,32)/t21-,25-/m0/s1
InChIKeyUUONIFOUNGIJMD-OFVILXPXSA-N
XLogP3.70
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 40918758) is (2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N2C(=O)C[C@H](C(=O)NCc3ccc(N4CCOCC4)nc3)[C@H]2c2cccs2)cc1.
What is the InChIKey of (2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is UUONIFOUNGIJMD-OFVILXPXSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-4-7-20(8-5-18)30-24(31)15-21(25(30)22-3-2-14-34-22)26(32)28-17-19-6-9-23(27-16-19)29-10-12-33-13-11-29/h2-9,14,16,21,25H,10-13,15,17H2,1H3,(H,28,32)/t21-,25-/m0/s1.
What are the key properties of (2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
(2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 40918758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).