(2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide

C30H38FN5O3S — CID 171625896

About (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide

(2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 171625896) has the molecular formula C30H38FN5O3S and a molecular weight of 567.73 g/mol. Its IUPAC name is (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide
• PubChem CID: 171625896
• Molecular Formula: C30H38FN5O3S
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.27
• IUPAC Name: (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide
• SMILES: COCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3nccs3)cc2)C1
• InChI: InChI=1S/C30H38FN5O3S/c1-19(2)30(38)36-21(4)17-35(24(11-14-39-5)27-26(31)20(3)10-12-32-27)18-25(36)28(37)34-16-22-6-8-23(9-7-22)29-33-13-15-40-29/h6-10,12-13,15,19,21,24-25H,11,14,16-18H2,1-5H3,(H,34,37)/t21-,24-,25-/m1/s1
• InChIKey: FBBPIDDTQBNDRD-NQHRYMMQSA-N
• XLogP: 4.60
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide?

The IUPAC name of (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide (CID 171625896) is (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide.

What is the SMILES notation for (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide?

The canonical SMILES for (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide is COCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3nccs3)cc2)C1.

What is the InChIKey of (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide?

The InChIKey is FBBPIDDTQBNDRD-NQHRYMMQSA-N. The full InChI is InChI=1S/C30H38FN5O3S/c1-19(2)30(38)36-21(4)17-35(24(11-14-39-5)27-26(31)20(3)10-12-32-27)18-25(36)28(37)34-16-22-6-8-23(9-7-22)29-33-13-15-40-29/h6-10,12-13,15,19,21,24-25H,11,14,16-18H2,1-5H3,(H,34,37)/t21-,24-,25-/m1/s1.

What are the key properties of (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide?

(2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 567.73 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 171625896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).