4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C28H30N4O2S — CID 42360036

IUPAC4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1cncc(OC2CCN(Cc3ccc4c(c3)CN(Cc3nc5ccccc5s3)CCO4)CC2)c1
InChIInChI=1S/C28H30N4O2S/c1-2-6-27-25(5-1)30-28(35-27)20-32-14-15-33-26-8-7-21(16-22(26)19-32)18-31-12-9-23(10-13-31)34-24-4-3-11-29-17-24/h1-8,11,16-17,23H,9-10,12-15,18-20H2
InChIKeyILCGALPLRZOAKW-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.13
Rot. Bonds6

About 4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42360036) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42360036
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1cncc(OC2CCN(Cc3ccc4c(c3)CN(Cc3nc5ccccc5s3)CCO4)CC2)c1
InChIInChI=1S/C28H30N4O2S/c1-2-6-27-25(5-1)30-28(35-27)20-32-14-15-33-26-8-7-21(16-22(26)19-32)18-31-12-9-23(10-13-31)34-24-4-3-11-29-17-24/h1-8,11,16-17,23H,9-10,12-15,18-20H2
InChIKeyILCGALPLRZOAKW-UHFFFAOYSA-N
XLogP5.13
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42360036) is 4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is c1cncc(OC2CCN(Cc3ccc4c(c3)CN(Cc3nc5ccccc5s3)CCO4)CC2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ILCGALPLRZOAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-2-6-27-25(5-1)30-28(35-27)20-32-14-15-33-26-8-7-21(16-22(26)19-32)18-31-12-9-23(10-13-31)34-24-4-3-11-29-17-24/h1-8,11,16-17,23H,9-10,12-15,18-20H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 486.64 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42360036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).