(2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide

C21H23ClN4O4S — CID 11626795

IUPAC(2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(CN1CCC[C@@H]1C(=O)Nc1ccc(N2CCOCC2=O)cc1)Nc1ccc(Cl)s1
InChIInChI=1S/C21H23ClN4O4S/c22-17-7-8-19(31-17)24-18(27)12-25-9-1-2-16(25)21(29)23-14-3-5-15(6-4-14)26-10-11-30-13-20(26)28/h3-8,16H,1-2,9-13H2,(H,23,29)(H,24,27)/t16-/m1/s1
InChIKeyPLVXPQAFIOSKRI-MRXNPFEDSA-N
MW462.96 g/mol
LogP2.81
Rot. Bonds6

About (2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide

(2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 11626795) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is (2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID11626795
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC Name(2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(CN1CCC[C@@H]1C(=O)Nc1ccc(N2CCOCC2=O)cc1)Nc1ccc(Cl)s1
InChIInChI=1S/C21H23ClN4O4S/c22-17-7-8-19(31-17)24-18(27)12-25-9-1-2-16(25)21(29)23-14-3-5-15(6-4-14)26-10-11-30-13-20(26)28/h3-8,16H,1-2,9-13H2,(H,23,29)(H,24,27)/t16-/m1/s1
InChIKeyPLVXPQAFIOSKRI-MRXNPFEDSA-N
XLogP2.81
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 11641599
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 69452855
(2R)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 69450357
(2R)-N-(3,4-dichlorophenyl)-1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 39013591
(2R)-2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 10096868
3-hydroxy-N-[4-(3-oxomorpholin-4-yl)phenyl]cyclopentane-1-carboxamide
CID 78036523
4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid
CID 68885043
5-oxo-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 110665423
5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90719385
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11202026
2-cyano-N-[4-(3-oxomorpholin-4-yl)phenyl]acetamide
CID 168524282
5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 140517778

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide (CID 11626795) is (2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide is O=C(CN1CCC[C@@H]1C(=O)Nc1ccc(N2CCOCC2=O)cc1)Nc1ccc(Cl)s1.
What is the InChIKey of (2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is PLVXPQAFIOSKRI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c22-17-7-8-19(31-17)24-18(27)12-25-9-1-2-16(25)21(29)23-14-3-5-15(6-4-14)26-10-11-30-13-20(26)28/h3-8,16H,1-2,9-13H2,(H,23,29)(H,24,27)/t16-/m1/s1.
What are the key properties of (2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide?
(2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 462.96 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(5-chlorothiophen-2-yl)amino]-2-oxoethyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11626795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).