2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide

C18H20Cl2N2OS — CID 11339141

IUPAC2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide
SMILESCN1CCCC[C@H]1[C@@H](NC(=O)c1cc(Cl)sc1Cl)c1ccccc1
InChIInChI=1S/C18H20Cl2N2OS/c1-22-10-6-5-9-14(22)16(12-7-3-2-4-8-12)21-18(23)13-11-15(19)24-17(13)20/h2-4,7-8,11,14,16H,5-6,9-10H2,1H3,(H,21,23)/t14-,16-/m0/s1
InChIKeyRTEFMSYVQTVKRO-HOCLYGCPSA-N
MW383.34 g/mol
LogP5.01
Rot. Bonds4

About 2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide

2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide (PubChem CID 11339141) has the molecular formula C18H20Cl2N2OS and a molecular weight of 383.34 g/mol. Its IUPAC name is 2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide
PubChem CID11339141
Molecular FormulaC18H20Cl2N2OS
Molecular Weight383.34 g/mol
Exact Mass382.07
IUPAC Name2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide
SMILESCN1CCCC[C@H]1[C@@H](NC(=O)c1cc(Cl)sc1Cl)c1ccccc1
InChIInChI=1S/C18H20Cl2N2OS/c1-22-10-6-5-9-14(22)16(12-7-3-2-4-8-12)21-18(23)13-11-15(19)24-17(13)20/h2-4,7-8,11,14,16H,5-6,9-10H2,1H3,(H,21,23)/t14-,16-/m0/s1
InChIKeyRTEFMSYVQTVKRO-HOCLYGCPSA-N
XLogP5.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide (CID 11339141) is 2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide is CN1CCCC[C@H]1[C@@H](NC(=O)c1cc(Cl)sc1Cl)c1ccccc1.
What is the InChIKey of 2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide?
The InChIKey is RTEFMSYVQTVKRO-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H20Cl2N2OS/c1-22-10-6-5-9-14(22)16(12-7-3-2-4-8-12)21-18(23)13-11-15(19)24-17(13)20/h2-4,7-8,11,14,16H,5-6,9-10H2,1H3,(H,21,23)/t14-,16-/m0/s1.
What are the key properties of 2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide?
2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide has a molecular weight of 383.34 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide is sourced from PubChem (CID 11339141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).