6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C34H40N4O4S — CID 59457342

IUPAC6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(c5nc6ccccc6s5)C4)cc3)cc21
InChIInChI=1S/C34H40N4O4S/c1-39-17-4-15-37-16-18-40-31-12-7-24(19-30(31)37)23-41-32-20-35-14-13-28(32)25-8-10-26(11-9-25)42-27-21-38(22-27)34-36-29-5-2-3-6-33(29)43-34/h2-3,5-12,19,27-28,32,35H,4,13-18,20-23H2,1H3/t28-,32+/m1/s1
InChIKeyWFYRVJJSEVOWLH-NSJVFKKDSA-N
MW600.79 g/mol
LogP5.46
Rot. Bonds11

About 6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59457342) has the molecular formula C34H40N4O4S and a molecular weight of 600.79 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID59457342
Molecular FormulaC34H40N4O4S
Molecular Weight600.79 g/mol
Exact Mass600.28
IUPAC Name6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(c5nc6ccccc6s5)C4)cc3)cc21
InChIInChI=1S/C34H40N4O4S/c1-39-17-4-15-37-16-18-40-31-12-7-24(19-30(31)37)23-41-32-20-35-14-13-28(32)25-8-10-26(11-9-25)42-27-21-38(22-27)34-36-29-5-2-3-6-33(29)43-34/h2-3,5-12,19,27-28,32,35H,4,13-18,20-23H2,1H3/t28-,32+/m1/s1
InChIKeyWFYRVJJSEVOWLH-NSJVFKKDSA-N
XLogP5.46
TPSA68.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 59457342) is 6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(c5nc6ccccc6s5)C4)cc3)cc21.
What is the InChIKey of 6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is WFYRVJJSEVOWLH-NSJVFKKDSA-N. The full InChI is InChI=1S/C34H40N4O4S/c1-39-17-4-15-37-16-18-40-31-12-7-24(19-30(31)37)23-41-32-20-35-14-13-28(32)25-8-10-26(11-9-25)42-27-21-38(22-27)34-36-29-5-2-3-6-33(29)43-34/h2-3,5-12,19,27-28,32,35H,4,13-18,20-23H2,1H3/t28-,32+/m1/s1.
What are the key properties of 6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 600.79 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59457342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).