ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate

C27H30FN3O3S — CID 1416904

IUPACethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H](c2cccc(F)c2)c2cc(CC)sc2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C27H30FN3O3S/c1-3-22-18-23(26(35-22)29-25(32)19-9-6-5-7-10-19)24(20-11-8-12-21(28)17-20)30-13-15-31(16-14-30)27(33)34-4-2/h5-12,17-18,24H,3-4,13-16H2,1-2H3,(H,29,32)/t24-/m1/s1
InChIKeyUOHGCTOCFKBFAU-XMMPIXPASA-N
MW495.62 g/mol
LogP5.57
Rot. Bonds7

About ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 1416904) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID1416904
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC Nameethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H](c2cccc(F)c2)c2cc(CC)sc2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C27H30FN3O3S/c1-3-22-18-23(26(35-22)29-25(32)19-9-6-5-7-10-19)24(20-11-8-12-21(28)17-20)30-13-15-31(16-14-30)27(33)34-4-2/h5-12,17-18,24H,3-4,13-16H2,1-2H3,(H,29,32)/t24-/m1/s1
InChIKeyUOHGCTOCFKBFAU-XMMPIXPASA-N
XLogP5.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[5-ethyl-3-[(R)-(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide
CID 2142270
ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 93479347
ethyl 1-[(S)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 93479348
N-[5-ethyl-3-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93479418
N-[5-ethyl-3-[(R)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93479417
N-[3-[(R)-(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 42504511
N-[5-ethyl-3-[(S)-(3-fluorophenyl)-morpholin-4-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 93479018
N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 1382486
N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 1416884
N-[5-ethyl-3-[(S)-morpholin-4-yl-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]benzamide
CID 1416890
N-[5-ethyl-3-[(4-methoxyphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]benzamide
CID 3542310
N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide
CID 28746863

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate (CID 1416904) is ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H](c2cccc(F)c2)c2cc(CC)sc2NC(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is UOHGCTOCFKBFAU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-3-22-18-23(26(35-22)29-25(32)19-9-6-5-7-10-19)24(20-11-8-12-21(28)17-20)30-13-15-31(16-14-30)27(33)34-4-2/h5-12,17-18,24H,3-4,13-16H2,1-2H3,(H,29,32)/t24-/m1/s1.
What are the key properties of ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 1416904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).