N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide

C31H33N3OS — CID 11225691

About N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide

N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 11225691) has the molecular formula C31H33N3OS and a molecular weight of 495.69 g/mol. Its IUPAC name is N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 11225691
• Molecular Formula: C31H33N3OS
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.23
• IUPAC Name: N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NC[C@@H]1CCCN(Cc2cccc3ccccc23)C1)c1csc(C2CCc3ccccc3C2)n1
• InChI: InChI=1S/C31H33N3OS/c35-30(29-21-36-31(33-29)26-15-14-23-8-1-2-10-25(23)17-26)32-18-22-7-6-16-34(19-22)20-27-12-5-11-24-9-3-4-13-28(24)27/h1-5,8-13,21-22,26H,6-7,14-20H2,(H,32,35)/t22-,26?/m0/s1
• InChIKey: OQMTUXRMILZRCE-CHQVSRGASA-N
• XLogP: 6.21
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide (CID 11225691) is N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide is O=C(NC[C@@H]1CCCN(Cc2cccc3ccccc23)C1)c1csc(C2CCc3ccccc3C2)n1.

What is the InChIKey of N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is OQMTUXRMILZRCE-CHQVSRGASA-N. The full InChI is InChI=1S/C31H33N3OS/c35-30(29-21-36-31(33-29)26-15-14-23-8-1-2-10-25(23)17-26)32-18-22-7-6-16-34(19-22)20-27-12-5-11-24-9-3-4-13-28(24)27/h1-5,8-13,21-22,26H,6-7,14-20H2,(H,32,35)/t22-,26?/m0/s1.

What are the key properties of N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide?

N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 495.69 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11225691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).