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

C30H32N4O2S — CID 11364262

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

2-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 11364262) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 11364262
• Molecular Formula: C30H32N4O2S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: CN1CC(c2nc(C(=O)NC[C@@H]3CCCN(Cc4cccc5ccccc45)C3)cs2)Oc2ccccc21
• InChI: InChI=1S/C30H32N4O2S/c1-33-19-28(36-27-14-5-4-13-26(27)33)30-32-25(20-37-30)29(35)31-16-21-8-7-15-34(17-21)18-23-11-6-10-22-9-2-3-12-24(22)23/h2-6,9-14,20-21,28H,7-8,15-19H2,1H3,(H,31,35)/t21-,28?/m0/s1
• InChIKey: IPBXRUUOGSIQEZ-QDLLFRBVSA-N
• XLogP: 5.51
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide (CID 11364262) is 2-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide is CN1CC(c2nc(C(=O)NC[C@@H]3CCCN(Cc4cccc5ccccc45)C3)cs2)Oc2ccccc21.

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

The InChIKey is IPBXRUUOGSIQEZ-QDLLFRBVSA-N. The full InChI is InChI=1S/C30H32N4O2S/c1-33-19-28(36-27-14-5-4-13-26(27)33)30-32-25(20-37-30)29(35)31-16-21-8-7-15-34(17-21)18-23-11-6-10-22-9-2-3-12-24(22)23/h2-6,9-14,20-21,28H,7-8,15-19H2,1H3,(H,31,35)/t21-,28?/m0/s1.

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

2-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11364262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).