2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate

C27H26FN3O5S — CID 68613479

About 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate

2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 68613479) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 68613479
• Molecular Formula: C27H26FN3O5S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate
• SMILES: O=C(NC[C@@H]1CCCN1C(=O)c1nc(C2CC2)sc1-c1ccc(F)cc1)Oc1cccc2c1OCCO2
• InChI: InChI=1S/C27H26FN3O5S/c28-18-10-8-16(9-11-18)24-22(30-25(37-24)17-6-7-17)26(32)31-12-2-3-19(31)15-29-27(33)36-21-5-1-4-20-23(21)35-14-13-34-20/h1,4-5,8-11,17,19H,2-3,6-7,12-15H2,(H,29,33)/t19-/m0/s1
• InChIKey: MHXZGPVYSPVPTG-IBGZPJMESA-N
• XLogP: 4.99
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate (CID 68613479) is 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate is O=C(NC[C@@H]1CCCN1C(=O)c1nc(C2CC2)sc1-c1ccc(F)cc1)Oc1cccc2c1OCCO2.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate?

The InChIKey is MHXZGPVYSPVPTG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26FN3O5S/c28-18-10-8-16(9-11-18)24-22(30-25(37-24)17-6-7-17)26(32)31-12-2-3-19(31)15-29-27(33)36-21-5-1-4-20-23(21)35-14-13-34-20/h1,4-5,8-11,17,19H,2-3,6-7,12-15H2,(H,29,33)/t19-/m0/s1.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate?

2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 523.59 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 68613479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).