(6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane

C19H20N2O2S — CID 75411638

IUPAC(6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane
SMILESc1ccc(CO[C@H]2COCCN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C19H20N2O2S/c1-2-6-15(7-3-1)13-23-16-12-21(10-11-22-14-16)19-20-17-8-4-5-9-18(17)24-19/h1-9,16H,10-14H2/t16-/m1/s1
InChIKeyLECNTHUCRUUCOW-MRXNPFEDSA-N
MW340.45 g/mol
LogP3.72
Rot. Bonds4

About (6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane

(6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane (PubChem CID 75411638) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane
PubChem CID75411638
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane
SMILESc1ccc(CO[C@H]2COCCN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C19H20N2O2S/c1-2-6-15(7-3-1)13-23-16-12-21(10-11-22-14-16)19-20-17-8-4-5-9-18(17)24-19/h1-9,16H,10-14H2/t16-/m1/s1
InChIKeyLECNTHUCRUUCOW-MRXNPFEDSA-N
XLogP3.72
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane?
The IUPAC name of (6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane (CID 75411638) is (6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane.
What is the SMILES notation for (6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane?
The canonical SMILES for (6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane is c1ccc(CO[C@H]2COCCN(c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of (6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane?
The InChIKey is LECNTHUCRUUCOW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-6-15(7-3-1)13-23-16-12-21(10-11-22-14-16)19-20-17-8-4-5-9-18(17)24-19/h1-9,16H,10-14H2/t16-/m1/s1.
What are the key properties of (6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane?
(6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane has a molecular weight of 340.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(1,3-benzothiazol-2-yl)-6-phenylmethoxy-1,4-oxazepane is sourced from PubChem (CID 75411638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).