N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide

C30H35FN6O2S — CID 87909418

About N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide

N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide (PubChem CID 87909418) has the molecular formula C30H35FN6O2S and a molecular weight of 562.72 g/mol. Its IUPAC name is N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide
• PubChem CID: 87909418
• Molecular Formula: C30H35FN6O2S
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.25
• IUPAC Name: N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide
• SMILES: C[C@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(c2ccc(F)cc2)CC1)C(=O)Nc1nc(CN(C)C)cs1
• InChI: InChI=1S/C30H35FN6O2S/c1-19(25-16-32-26-7-5-4-6-24(25)26)27(28(38)35-29-33-23(18-40-29)17-36(2)3)34-30(39)37-14-12-21(13-15-37)20-8-10-22(31)11-9-20/h4-11,16,18-19,21,27,32H,12-15,17H2,1-3H3,(H,34,39)(H,33,35,38)/t19-,27-/m1/s1
• InChIKey: WZIJWXFLXITXMS-XHCCPWGMSA-N
• XLogP: 5.53
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide (CID 87909418) is N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide is C[C@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(c2ccc(F)cc2)CC1)C(=O)Nc1nc(CN(C)C)cs1.

What is the InChIKey of N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide?

The InChIKey is WZIJWXFLXITXMS-XHCCPWGMSA-N. The full InChI is InChI=1S/C30H35FN6O2S/c1-19(25-16-32-26-7-5-4-6-24(25)26)27(28(38)35-29-33-23(18-40-29)17-36(2)3)34-30(39)37-14-12-21(13-15-37)20-8-10-22(31)11-9-20/h4-11,16,18-19,21,27,32H,12-15,17H2,1-3H3,(H,34,39)(H,33,35,38)/t19-,27-/m1/s1.

What are the key properties of N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide?

N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 562.72 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 87909418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).