(2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide

C21H23FIN5O2S — CID 144526026

About (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide

(2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide (PubChem CID 144526026) has the molecular formula C21H23FIN5O2S and a molecular weight of 555.42 g/mol. Its IUPAC name is (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 144526026
• Molecular Formula: C21H23FIN5O2S
• Molecular Weight: 555.42 g/mol
• Exact Mass: 555.06
• IUPAC Name: (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide
• SMILES: C[C@H](O)Cc1cnc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)[C@H](C)C2)c(I)c1
• InChI: InChI=1S/C21H23FIN5O2S/c1-12-11-27(19-16(23)8-14(10-24-19)7-13(2)29)5-6-28(12)21(30)26-20-25-17-4-3-15(22)9-18(17)31-20/h3-4,8-10,12-13,29H,5-7,11H2,1-2H3,(H,25,26,30)/t12-,13+/m1/s1
• InChIKey: BTPNSAFXFQRXCM-OLZOCXBDSA-N
• XLogP: 4.10
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.42
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide (CID 144526026) is (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide is C[C@H](O)Cc1cnc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)[C@H](C)C2)c(I)c1.

What is the InChIKey of (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide?

The InChIKey is BTPNSAFXFQRXCM-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H23FIN5O2S/c1-12-11-27(19-16(23)8-14(10-24-19)7-13(2)29)5-6-28(12)21(30)26-20-25-17-4-3-15(22)9-18(17)31-20/h3-4,8-10,12-13,29H,5-7,11H2,1-2H3,(H,25,26,30)/t12-,13+/m1/s1.

What are the key properties of (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide?

(2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 555.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 144526026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).