N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide

C31H38N6O3S — CID 154009000

About N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide

N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide (PubChem CID 154009000) has the molecular formula C31H38N6O3S and a molecular weight of 574.75 g/mol. Its IUPAC name is N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide
• PubChem CID: 154009000
• Molecular Formula: C31H38N6O3S
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.27
• IUPAC Name: N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(O)(c2nccs2)CC1)C(=O)Nc1cccc(CCN(C)C)c1
• InChI: InChI=1S/C31H38N6O3S/c1-21(25-20-33-26-10-5-4-9-24(25)26)27(28(38)34-23-8-6-7-22(19-23)11-15-36(2)3)35-30(39)37-16-12-31(40,13-17-37)29-32-14-18-41-29/h4-10,14,18-21,27,33,40H,11-13,15-17H2,1-3H3,(H,34,38)(H,35,39)/t21-,27+/m0/s1
• InChIKey: HRFWOTHMGBODKC-KDYSTLNUSA-N
• XLogP: 4.53
• TPSA: 113.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide (CID 154009000) is N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(O)(c2nccs2)CC1)C(=O)Nc1cccc(CCN(C)C)c1.

What is the InChIKey of N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide?

The InChIKey is HRFWOTHMGBODKC-KDYSTLNUSA-N. The full InChI is InChI=1S/C31H38N6O3S/c1-21(25-20-33-26-10-5-4-9-24(25)26)27(28(38)34-23-8-6-7-22(19-23)11-15-36(2)3)35-30(39)37-16-12-31(40,13-17-37)29-32-14-18-41-29/h4-10,14,18-21,27,33,40H,11-13,15-17H2,1-3H3,(H,34,38)(H,35,39)/t21-,27+/m0/s1.

What are the key properties of N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide?

N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 4.53, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[3-[2-(dimethylamino)ethyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-hydroxy-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 154009000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).