(NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine

C29H35N3OS — CID 59915415

IUPAC(NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine
SMILESO/N=C(\C1CCCCC1)C(CCN1CC=C(c2cccc3ccsc23)CCC1)c1ccccn1
InChIInChI=1S/C29H35N3OS/c33-31-28(23-8-2-1-3-9-23)26(27-13-4-5-17-30-27)15-20-32-18-7-11-22(14-19-32)25-12-6-10-24-16-21-34-29(24)25/h4-6,10,12-14,16-17,21,23,26,33H,1-3,7-9,11,15,18-20H2/b31-28+
InChIKeyVQUYYKBOWXYVNX-CCFHIKDMSA-N
MW473.69 g/mol
LogP7.36
Rot. Bonds7

About (NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine

(NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine (PubChem CID 59915415) has the molecular formula C29H35N3OS and a molecular weight of 473.69 g/mol. Its IUPAC name is (NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine
PubChem CID59915415
Molecular FormulaC29H35N3OS
Molecular Weight473.69 g/mol
Exact Mass473.25
IUPAC Name(NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine
SMILESO/N=C(\C1CCCCC1)C(CCN1CC=C(c2cccc3ccsc23)CCC1)c1ccccn1
InChIInChI=1S/C29H35N3OS/c33-31-28(23-8-2-1-3-9-23)26(27-13-4-5-17-30-27)15-20-32-18-7-11-22(14-19-32)25-12-6-10-24-16-21-34-29(24)25/h4-6,10,12-14,16-17,21,23,26,33H,1-3,7-9,11,15,18-20H2/b31-28+
InChIKeyVQUYYKBOWXYVNX-CCFHIKDMSA-N
XLogP7.36
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine (CID 59915415) is (NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine is O/N=C(\C1CCCCC1)C(CCN1CC=C(c2cccc3ccsc23)CCC1)c1ccccn1.
What is the InChIKey of (NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine?
The InChIKey is VQUYYKBOWXYVNX-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H35N3OS/c33-31-28(23-8-2-1-3-9-23)26(27-13-4-5-17-30-27)15-20-32-18-7-11-22(14-19-32)25-12-6-10-24-16-21-34-29(24)25/h4-6,10,12-14,16-17,21,23,26,33H,1-3,7-9,11,15,18-20H2/b31-28+.
What are the key properties of (NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine?
(NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine has a molecular weight of 473.69 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine is sourced from PubChem (CID 59915415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).