(2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol

About (2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol

(2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol (PubChem CID 67591471) has the molecular formula C31H46N2O6S and a molecular weight of 574.78 g/mol. Its IUPAC name is (2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name	(2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol
PubChem CID	67591471
Molecular Formula	C31H46N2O6S
Molecular Weight	574.78 g/mol
Exact Mass	574.31
IUPAC Name	(2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol
SMILES	COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC[C@@H](C)O)C3c3ccc(OCCCSC)cc3)cc21
InChI	InChI=1S/C31H46N2O6S/c1-23(34)21-38-29-19-32-20-30(31(29)25-7-9-26(10-8-25)36-15-5-17-40-3)39-22-24-6-11-28-27(18-24)33(13-16-37-28)12-4-14-35-2/h6-11,18,23,29-32,34H,4-5,12-17,19-22H2,1-3H3/t23-,29-,30+,31?/m1/s1
InChIKey	VACXSTZKOWSUPU-MIJFFNJWSA-N
XLogP	4.09
TPSA	81.65 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	16
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol?

The IUPAC name of (2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol (CID 67591471) is (2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol.

What is the SMILES notation for (2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol?

The canonical SMILES for (2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC[C@@H](C)O)C3c3ccc(OCCCSC)cc3)cc21.

What is the InChIKey of (2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol?

The InChIKey is VACXSTZKOWSUPU-MIJFFNJWSA-N. The full InChI is InChI=1S/C31H46N2O6S/c1-23(34)21-38-29-19-32-20-30(31(29)25-7-9-26(10-8-25)36-15-5-17-40-3)39-22-24-6-11-28-27(18-24)33(13-16-37-28)12-4-14-35-2/h6-11,18,23,29-32,34H,4-5,12-17,19-22H2,1-3H3/t23-,29-,30+,31?/m1/s1.

What are the key properties of (2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol?

(2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol has a molecular weight of 574.78 g/mol, XLogP of 4.09, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]piperidin-3-yl]oxypropan-2-ol is sourced from PubChem (CID 67591471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).