5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide

C21H24N6OS — CID 51001945

About 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide (PubChem CID 51001945) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide
• PubChem CID: 51001945
• Molecular Formula: C21H24N6OS
• Molecular Weight: 408.53 g/mol
• Exact Mass: 408.17
• IUPAC Name: 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide
• SMILES: Nc1sc(Cc2ccccc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
• InChI: InChI=1S/C21H24N6OS/c22-15-7-4-10-27(13-15)17-8-9-24-12-16(17)25-21(28)19-20(23)29-18(26-19)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13,22-23H2,(H,25,28)/t15-/m0/s1
• InChIKey: JPEQCHBXZPIHFJ-HNNXBMFYSA-N
• XLogP: 2.89
• TPSA: 110.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide (CID 51001945) is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide is Nc1sc(Cc2ccccc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1.

What is the InChIKey of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide?

The InChIKey is JPEQCHBXZPIHFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N6OS/c22-15-7-4-10-27(13-15)17-8-9-24-12-16(17)25-21(28)19-20(23)29-18(26-19)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13,22-23H2,(H,25,28)/t15-/m0/s1.

What are the key properties of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide?

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51001945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).