3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C33H37FN8O2S2 — CID 59321399

About 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 59321399) has the molecular formula C33H37FN8O2S2 and a molecular weight of 660.85 g/mol. Its IUPAC name is 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• PubChem CID: 59321399
• Molecular Formula: C33H37FN8O2S2
• Molecular Weight: 660.85 g/mol
• Exact Mass: 660.25
• IUPAC Name: 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)N5CCN(C)CC5)CC4)c3F)s2)c1
• InChI: InChI=1S/C33H37FN8O2S2/c1-23-8-12-35-26(20-23)39-31-37-21-27(46-31)45-25-9-13-36-29(28(25)34)30(43)38-22-33(24-6-4-3-5-7-24)10-14-41(15-11-33)32(44)42-18-16-40(2)17-19-42/h3-9,12-13,20-21H,10-11,14-19,22H2,1-2H3,(H,38,43)(H,35,37,39)
• InChIKey: DCUZGBUIPZYFNT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 106.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.85
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The IUPAC name of 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59321399) is 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The canonical SMILES for 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)N5CCN(C)CC5)CC4)c3F)s2)c1.

What is the InChIKey of 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The InChIKey is DCUZGBUIPZYFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O2S2/c1-23-8-12-35-26(20-23)39-31-37-21-27(46-31)45-25-9-13-36-29(28(25)34)30(43)38-22-33(24-6-4-3-5-7-24)10-14-41(15-11-33)32(44)42-18-16-40(2)17-19-42/h3-9,12-13,20-21H,10-11,14-19,22H2,1-2H3,(H,38,43)(H,35,37,39).

What are the key properties of 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 660.85 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 59321399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).