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

C30H36N6O2S — CID 58724106

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

N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (PubChem CID 58724106) has the molecular formula C30H36N6O2S and a molecular weight of 544.73 g/mol. Its IUPAC name is N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
• PubChem CID: 58724106
• Molecular Formula: C30H36N6O2S
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.26
• IUPAC Name: N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)Nc1nc(CN(C)C)cs1
• InChI: InChI=1S/C30H36N6O2S/c1-20(25-17-31-26-12-8-7-11-24(25)26)27(28(37)34-29-32-23(19-39-29)18-35(2)3)33-30(38)36-15-13-22(14-16-36)21-9-5-4-6-10-21/h4-12,17,19-20,22,27,31H,13-16,18H2,1-3H3,(H,33,38)(H,32,34,37)/t20-,27+/m0/s1
• InChIKey: UEAUIQLNDFWAJL-CCLHPLFOSA-N
• XLogP: 5.39
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (CID 58724106) is N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

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

The canonical SMILES for N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)Nc1nc(CN(C)C)cs1.

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

The InChIKey is UEAUIQLNDFWAJL-CCLHPLFOSA-N. The full InChI is InChI=1S/C30H36N6O2S/c1-20(25-17-31-26-12-8-7-11-24(25)26)27(28(37)34-29-32-23(19-39-29)18-35(2)3)33-30(38)36-15-13-22(14-16-36)21-9-5-4-6-10-21/h4-12,17,19-20,22,27,31H,13-16,18H2,1-3H3,(H,33,38)(H,32,34,37)/t20-,27+/m0/s1.

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

N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide has a molecular weight of 544.73 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 58724106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).