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

C22H23ClN2O2S — CID 93478845

IUPACN-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
SMILESCc1cc([C@@H](c2ccccc2Cl)N2CCCCC2)c(NC(=O)c2ccco2)s1
InChIInChI=1S/C22H23ClN2O2S/c1-15-14-17(22(28-15)24-21(26)19-10-7-13-27-19)20(25-11-5-2-6-12-25)16-8-3-4-9-18(16)23/h3-4,7-10,13-14,20H,2,5-6,11-12H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyROYVDFZUKWWNGP-HXUWFJFHSA-N
MW414.96 g/mol
LogP6.13
Rot. Bonds5

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

N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide (PubChem CID 93478845) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
PubChem CID93478845
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC NameN-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
SMILESCc1cc([C@@H](c2ccccc2Cl)N2CCCCC2)c(NC(=O)c2ccco2)s1
InChIInChI=1S/C22H23ClN2O2S/c1-15-14-17(22(28-15)24-21(26)19-10-7-13-27-19)20(25-11-5-2-6-12-25)16-8-3-4-9-18(16)23/h3-4,7-10,13-14,20H,2,5-6,11-12H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyROYVDFZUKWWNGP-HXUWFJFHSA-N
XLogP6.13
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide (CID 93478845) is N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide is Cc1cc([C@@H](c2ccccc2Cl)N2CCCCC2)c(NC(=O)c2ccco2)s1.
What is the InChIKey of N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is ROYVDFZUKWWNGP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-15-14-17(22(28-15)24-21(26)19-10-7-13-27-19)20(25-11-5-2-6-12-25)16-8-3-4-9-18(16)23/h3-4,7-10,13-14,20H,2,5-6,11-12H2,1H3,(H,24,26)/t20-/m1/s1.
What are the key properties of N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide?
N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 414.96 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(S)-(2-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93478845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).