N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide

C26H27FN4O3S2 — CID 93130724

About N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide

N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 93130724) has the molecular formula C26H27FN4O3S2 and a molecular weight of 526.66 g/mol. Its IUPAC name is N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 93130724
• Molecular Formula: C26H27FN4O3S2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: O=C(c1cccc(F)c1)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1
• InChI: InChI=1S/C26H27FN4O3S2/c27-20-5-1-4-19(16-20)26(33)30(9-8-29-10-12-34-13-11-29)18-25(32)31-22(24-7-3-15-36-24)17-21(28-31)23-6-2-14-35-23/h1-7,14-16,22H,8-13,17-18H2/t22-/m0/s1
• InChIKey: GILVHMOKZONHQB-QFIPXVFZSA-N
• XLogP: 4.10
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide (CID 93130724) is N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is O=C(c1cccc(F)c1)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1.

What is the InChIKey of N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is GILVHMOKZONHQB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27FN4O3S2/c27-20-5-1-4-19(16-20)26(33)30(9-8-29-10-12-34-13-11-29)18-25(32)31-22(24-7-3-15-36-24)17-21(28-31)23-6-2-14-35-23/h1-7,14-16,22H,8-13,17-18H2/t22-/m0/s1.

What are the key properties of N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 526.66 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 93130724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).