6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

C32H32N4O4S — CID 126719618

IUPAC6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cnc(-c2ccc(OCCCN3CCCCC3)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C32H32N4O4S/c37-30(23-11-14-29-27(19-23)35-31(38)26-7-2-3-8-28(26)40-29)33-20-25-21-34-32(41-25)22-9-12-24(13-10-22)39-18-6-17-36-15-4-1-5-16-36/h2-3,7-14,19,21H,1,4-6,15-18,20H2,(H,33,37)(H,35,38)
InChIKeyNYOAIBCEZFXRNR-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.35
Rot. Bonds9

About 6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 126719618) has the molecular formula C32H32N4O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is 6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID126719618
Molecular FormulaC32H32N4O4S
Molecular Weight568.70 g/mol
Exact Mass568.21
IUPAC Name6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cnc(-c2ccc(OCCCN3CCCCC3)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C32H32N4O4S/c37-30(23-11-14-29-27(19-23)35-31(38)26-7-2-3-8-28(26)40-29)33-20-25-21-34-32(41-25)22-9-12-24(13-10-22)39-18-6-17-36-15-4-1-5-16-36/h2-3,7-14,19,21H,1,4-6,15-18,20H2,(H,33,37)(H,35,38)
InChIKeyNYOAIBCEZFXRNR-UHFFFAOYSA-N
XLogP6.35
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of 6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 126719618) is 6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for 6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is O=C(NCc1cnc(-c2ccc(OCCCN3CCCCC3)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1O2.
What is the InChIKey of 6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is NYOAIBCEZFXRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4S/c37-30(23-11-14-29-27(19-23)35-31(38)26-7-2-3-8-28(26)40-29)33-20-25-21-34-32(41-25)22-9-12-24(13-10-22)39-18-6-17-36-15-4-1-5-16-36/h2-3,7-14,19,21H,1,4-6,15-18,20H2,(H,33,37)(H,35,38).
What are the key properties of 6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 126719618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).