N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide

C26H30FN3OS — CID 68996894

IUPACN-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C26H30FN3OS/c27-22-10-11-23-24(20-32-25(23)19-22)30-16-6-15-29(17-18-30)14-5-4-13-28-26(31)12-9-21-7-2-1-3-8-21/h1-3,7-12,19-20H,4-6,13-18H2,(H,28,31)
InChIKeyKZMYDMCAJMFWPO-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.16
Rot. Bonds8

About N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide

N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide (PubChem CID 68996894) has the molecular formula C26H30FN3OS and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide
PubChem CID68996894
Molecular FormulaC26H30FN3OS
Molecular Weight451.61 g/mol
Exact Mass451.21
IUPAC NameN-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C26H30FN3OS/c27-22-10-11-23-24(20-32-25(23)19-22)30-16-6-15-29(17-18-30)14-5-4-13-28-26(31)12-9-21-7-2-1-3-8-21/h1-3,7-12,19-20H,4-6,13-18H2,(H,28,31)
InChIKeyKZMYDMCAJMFWPO-UHFFFAOYSA-N
XLogP5.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea
CID 59121822
1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
CID 59121836
1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
CID 59121817
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 59121850
(E)-3-(4-fluorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 30885116
4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one
CID 58817755
4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine
CID 69044469
(Z)-but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine
CID 68831676
(E)-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 2319063
(Z)-N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 66594534
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 10894526

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide (CID 68996894) is N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1.
What is the InChIKey of N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide?
The InChIKey is KZMYDMCAJMFWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3OS/c27-22-10-11-23-24(20-32-25(23)19-22)30-16-6-15-29(17-18-30)14-5-4-13-28-26(31)12-9-21-7-2-1-3-8-21/h1-3,7-12,19-20H,4-6,13-18H2,(H,28,31).
What are the key properties of N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide?
N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide has a molecular weight of 451.61 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 68996894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).