N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide

C23H25BrN2O2S — CID 93478910

IUPACN-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
SMILESCCc1cc([C@H](c2cccc(Br)c2)N2CCCCC2)c(NC(=O)c2ccco2)s1
InChIInChI=1S/C23H25BrN2O2S/c1-2-18-15-19(23(29-18)25-22(27)20-10-7-13-28-20)21(26-11-4-3-5-12-26)16-8-6-9-17(24)14-16/h6-10,13-15,21H,2-5,11-12H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyVQQXWJGIAQGNRZ-NRFANRHFSA-N
MW473.44 g/mol
LogP6.49
Rot. Bonds6

About N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 93478910) has the molecular formula C23H25BrN2O2S and a molecular weight of 473.44 g/mol. Its IUPAC name is N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
PubChem CID93478910
Molecular FormulaC23H25BrN2O2S
Molecular Weight473.44 g/mol
Exact Mass472.08
IUPAC NameN-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
SMILESCCc1cc([C@H](c2cccc(Br)c2)N2CCCCC2)c(NC(=O)c2ccco2)s1
InChIInChI=1S/C23H25BrN2O2S/c1-2-18-15-19(23(29-18)25-22(27)20-10-7-13-28-20)21(26-11-4-3-5-12-26)16-8-6-9-17(24)14-16/h6-10,13-15,21H,2-5,11-12H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyVQQXWJGIAQGNRZ-NRFANRHFSA-N
XLogP6.49
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(S)-(3-bromophenyl)-morpholin-4-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93479034
N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93478916
N-[3-[(R)-(4-bromophenyl)-morpholin-4-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93479027
N-[3-[(S)-[4-(difluoromethoxy)phenyl]-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93479088
N-[3-[(3-chlorophenyl)-morpholin-4-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 46740072
N-[5-ethyl-3-[(S)-(3-fluorophenyl)-morpholin-4-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 93479018
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
ethyl 1-[(S)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 93479348
ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 93479347
N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93478843
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93479415

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide (CID 93478910) is N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide is CCc1cc([C@H](c2cccc(Br)c2)N2CCCCC2)c(NC(=O)c2ccco2)s1.
What is the InChIKey of N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is VQQXWJGIAQGNRZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25BrN2O2S/c1-2-18-15-19(23(29-18)25-22(27)20-10-7-13-28-20)21(26-11-4-3-5-12-26)16-8-6-9-17(24)14-16/h6-10,13-15,21H,2-5,11-12H2,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?
N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 473.44 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(S)-(3-bromophenyl)-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93478910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).