1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide

C12H16ClN3O2S — CID 56815752

IUPAC1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(CC(=O)NCc2ccc(Cl)s2)C1
InChIInChI=1S/C12H16ClN3O2S/c13-10-2-1-9(19-10)5-15-11(17)7-16-4-3-8(6-16)12(14)18/h1-2,8H,3-7H2,(H2,14,18)(H,15,17)
InChIKeyNNWDGLRBUBFDOE-UHFFFAOYSA-N
MW301.80 g/mol
LogP0.82
Rot. Bonds5

About 1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide

1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 56815752) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID56815752
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(CC(=O)NCc2ccc(Cl)s2)C1
InChIInChI=1S/C12H16ClN3O2S/c13-10-2-1-9(19-10)5-15-11(17)7-16-4-3-8(6-16)12(14)18/h1-2,8H,3-7H2,(H2,14,18)(H,15,17)
InChIKeyNNWDGLRBUBFDOE-UHFFFAOYSA-N
XLogP0.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(5-chlorothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide
CID 38064329
2-[2-(4-chlorophenyl)morpholin-4-yl]-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 87018501
N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972224
1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530947
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxamide
CID 56815741
1-[2-(5-chlorothiophen-2-yl)acetyl]piperidine-4-carboxamide
CID 110767679
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 50988904
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 87015166
1-[2-[(2,6-difluorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 16909292
N-[(5-chlorothiophen-2-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 75813166
N-[(5-chlorothiophen-2-yl)methyl]-2-[2-(hydroxymethyl)-6-methylpiperidin-1-yl]acetamide
CID 110016919
1-[2-(2-hydroxyethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 43509608

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 56815752) is 1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(CC(=O)NCc2ccc(Cl)s2)C1.
What is the InChIKey of 1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is NNWDGLRBUBFDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c13-10-2-1-9(19-10)5-15-11(17)7-16-4-3-8(6-16)12(14)18/h1-2,8H,3-7H2,(H2,14,18)(H,15,17).
What are the key properties of 1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 301.80 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 56815752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).