(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

C25H26N6O3S — CID 135889085

About (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 135889085) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
• PubChem CID: 135889085
• Molecular Formula: C25H26N6O3S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.18
• IUPAC Name: (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
• SMILES: C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C25H26N6O3S/c1-16(23(32)29-10-12-30(13-11-29)24(33)21-7-4-14-34-21)35-25-28-27-22(31(25)17-8-9-17)19-15-26-20-6-3-2-5-18(19)20/h2-7,14-17,26H,8-13H2,1H3/t16-/m0/s1
• InChIKey: UIWIMZGXYYMIPD-INIZCTEOSA-N
• XLogP: 3.82
• TPSA: 100.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (CID 135889085) is (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N1CCN(C(=O)c2ccco2)CC1.

What is the InChIKey of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?

The InChIKey is UIWIMZGXYYMIPD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-16(23(32)29-10-12-30(13-11-29)24(33)21-7-4-14-34-21)35-25-28-27-22(31(25)17-8-9-17)19-15-26-20-6-3-2-5-18(19)20/h2-7,14-17,26H,8-13H2,1H3/t16-/m0/s1.

What are the key properties of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?

(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 490.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 135889085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).