1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide

C23H26N4O3S — CID 24607688

IUPAC1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide
SMILESO=C(NNC(=O)C1CCN(c2nc3ccccc3o2)CC1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C23H26N4O3S/c28-21(25-26-22(29)20-14-16-6-2-1-3-9-19(16)31-20)15-10-12-27(13-11-15)23-24-17-7-4-5-8-18(17)30-23/h4-5,7-8,14-15H,1-3,6,9-13H2,(H,25,28)(H,26,29)
InChIKeySXGAWHCEMOEXQC-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.84
Rot. Bonds3

About 1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide

1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide (PubChem CID 24607688) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide
PubChem CID24607688
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide
SMILESO=C(NNC(=O)C1CCN(c2nc3ccccc3o2)CC1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C23H26N4O3S/c28-21(25-26-22(29)20-14-16-6-2-1-3-9-19(16)31-20)15-10-12-27(13-11-15)23-24-17-7-4-5-8-18(17)30-23/h4-5,7-8,14-15H,1-3,6,9-13H2,(H,25,28)(H,26,29)
InChIKeySXGAWHCEMOEXQC-UHFFFAOYSA-N
XLogP3.84
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide (CID 24607688) is 1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide is O=C(NNC(=O)C1CCN(c2nc3ccccc3o2)CC1)c1cc2c(s1)CCCCC2.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide?
The InChIKey is SXGAWHCEMOEXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-21(25-26-22(29)20-14-16-6-2-1-3-9-19(16)31-20)15-10-12-27(13-11-15)23-24-17-7-4-5-8-18(17)30-23/h4-5,7-8,14-15H,1-3,6,9-13H2,(H,25,28)(H,26,29).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide?
1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide has a molecular weight of 438.55 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidine-4-carbohydrazide is sourced from PubChem (CID 24607688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).