(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide

C29H30F2N4O2S — CID 70160852

IUPAC(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)/C(=C\C(=O)NCC2CCNCC2)c2ccccc21
InChIInChI=1S/C29H30F2N4O2S/c1-19-26(38-27(34-19)21-7-3-2-4-8-21)28(37)35-16-13-29(30,31)23(22-9-5-6-10-24(22)35)17-25(36)33-18-20-11-14-32-15-12-20/h2-10,17,20,32H,11-16,18H2,1H3,(H,33,36)/b23-17-
InChIKeyFDPYCZPAJUZJOF-QJOMJCCJSA-N
MW536.65 g/mol
LogP5.30
Rot. Bonds5

About (2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide

(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide (PubChem CID 70160852) has the molecular formula C29H30F2N4O2S and a molecular weight of 536.65 g/mol. Its IUPAC name is (2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide
PubChem CID70160852
Molecular FormulaC29H30F2N4O2S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Name(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)/C(=C\C(=O)NCC2CCNCC2)c2ccccc21
InChIInChI=1S/C29H30F2N4O2S/c1-19-26(38-27(34-19)21-7-3-2-4-8-21)28(37)35-16-13-29(30,31)23(22-9-5-6-10-24(22)35)17-25(36)33-18-20-11-14-32-15-12-20/h2-10,17,20,32H,11-16,18H2,1H3,(H,33,36)/b23-17-
InChIKeyFDPYCZPAJUZJOF-QJOMJCCJSA-N
XLogP5.30
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide?
The IUPAC name of (2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide (CID 70160852) is (2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide.
What is the SMILES notation for (2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide?
The canonical SMILES for (2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide is Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(F)(F)/C(=C\C(=O)NCC2CCNCC2)c2ccccc21.
What is the InChIKey of (2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide?
The InChIKey is FDPYCZPAJUZJOF-QJOMJCCJSA-N. The full InChI is InChI=1S/C29H30F2N4O2S/c1-19-26(38-27(34-19)21-7-3-2-4-8-21)28(37)35-16-13-29(30,31)23(22-9-5-6-10-24(22)35)17-25(36)33-18-20-11-14-32-15-12-20/h2-10,17,20,32H,11-16,18H2,1H3,(H,33,36)/b23-17-.
What are the key properties of (2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide?
(2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide has a molecular weight of 536.65 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4,4-difluoro-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2,3-dihydro-1-benzazepin-5-ylidene]-N-(piperidin-4-ylmethyl)acetamide is sourced from PubChem (CID 70160852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).