N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide

C19H22FN3O2S — CID 40848634

IUPACN-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccsc1)N1CCCC1
InChIInChI=1S/C19H22FN3O2S/c20-16-5-3-14(4-6-16)11-21-18(24)19(25)22-12-17(15-7-10-26-13-15)23-8-1-2-9-23/h3-7,10,13,17H,1-2,8-9,11-12H2,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyKUHNHVFZYVKTFW-KRWDZBQOSA-N
MW375.47 g/mol
LogP2.46
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide

N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide (PubChem CID 40848634) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
PubChem CID40848634
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC NameN-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccsc1)N1CCCC1
InChIInChI=1S/C19H22FN3O2S/c20-16-5-3-14(4-6-16)11-21-18(24)19(25)22-12-17(15-7-10-26-13-15)23-8-1-2-9-23/h3-7,10,13,17H,1-2,8-9,11-12H2,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyKUHNHVFZYVKTFW-KRWDZBQOSA-N
XLogP2.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 40857959
1-[(4-fluorophenyl)methyl]-3-[(2S)-2-morpholin-4-yl-2-thiophen-3-ylethyl]urea
CID 30521535
N'-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 40848684
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide
CID 16932562
N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 16932556
N-[(4-chlorophenyl)methyl]-N'-(2-morpholin-4-yl-2-thiophen-3-ylethyl)oxamide
CID 16932433
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide
CID 16932587
N-(2-phenylethyl)-N'-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848792
N-[(2-chlorophenyl)methyl]-N'-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932218
N-[(2R)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 124863158
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 40858311
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-fluorophenoxy)acetamide
CID 40847718

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide (CID 40848634) is N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide is O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccsc1)N1CCCC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide?
The InChIKey is KUHNHVFZYVKTFW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c20-16-5-3-14(4-6-16)11-21-18(24)19(25)22-12-17(15-7-10-26-13-15)23-8-1-2-9-23/h3-7,10,13,17H,1-2,8-9,11-12H2,(H,21,24)(H,22,25)/t17-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide?
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide has a molecular weight of 375.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide is sourced from PubChem (CID 40848634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).