[5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate

C33H39F2N3O6S — CID 87501453

IUPAC[5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C3CCN([C@H]4CC[C@@](C(=O)N5COc6ccc(C(F)F)cc6C5)(C(C)C)C4)CC3)on2)cc1
InChIInChI=1S/C33H39F2N3O6S/c1-21(2)33(32(39)38-19-25-16-24(31(34)35)6-9-28(25)42-20-38)13-10-26(18-33)37-14-11-23(12-15-37)29-17-30(36-43-29)44-45(40,41)27-7-4-22(3)5-8-27/h4-9,16-17,21,23,26,31H,10-15,18-20H2,1-3H3/t26-,33-/m0/s1
InChIKeyZUXBFJSGDJYFIT-UBOZLPQGSA-N
MW643.75 g/mol
LogP6.44
Rot. Bonds8

About [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate

[5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate (PubChem CID 87501453) has the molecular formula C33H39F2N3O6S and a molecular weight of 643.75 g/mol. Its IUPAC name is [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate
PubChem CID87501453
Molecular FormulaC33H39F2N3O6S
Molecular Weight643.75 g/mol
Exact Mass643.25
IUPAC Name[5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C3CCN([C@H]4CC[C@@](C(=O)N5COc6ccc(C(F)F)cc6C5)(C(C)C)C4)CC3)on2)cc1
InChIInChI=1S/C33H39F2N3O6S/c1-21(2)33(32(39)38-19-25-16-24(31(34)35)6-9-28(25)42-20-38)13-10-26(18-33)37-14-11-23(12-15-37)29-17-30(36-43-29)44-45(40,41)27-7-4-22(3)5-8-27/h4-9,16-17,21,23,26,31H,10-15,18-20H2,1-3H3/t26-,33-/m0/s1
InChIKeyZUXBFJSGDJYFIT-UBOZLPQGSA-N
XLogP6.44
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate (CID 87501453) is [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C3CCN([C@H]4CC[C@@](C(=O)N5COc6ccc(C(F)F)cc6C5)(C(C)C)C4)CC3)on2)cc1.
What is the InChIKey of [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate?
The InChIKey is ZUXBFJSGDJYFIT-UBOZLPQGSA-N. The full InChI is InChI=1S/C33H39F2N3O6S/c1-21(2)33(32(39)38-19-25-16-24(31(34)35)6-9-28(25)42-20-38)13-10-26(18-33)37-14-11-23(12-15-37)29-17-30(36-43-29)44-45(40,41)27-7-4-22(3)5-8-27/h4-9,16-17,21,23,26,31H,10-15,18-20H2,1-3H3/t26-,33-/m0/s1.
What are the key properties of [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate?
[5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate has a molecular weight of 643.75 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[(1S,3S)-3-[6-(difluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,2-oxazol-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87501453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).