2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

C20H26BrN5OS — CID 19881120

IUPAC2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESO=C1CCCc2sc(Br)cc2N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26BrN5OS/c21-18-15-16-17(28-18)5-3-6-19(27)26(16)10-2-1-9-24-11-13-25(14-12-24)20-22-7-4-8-23-20/h4,7-8,15H,1-3,5-6,9-14H2
InChIKeyXHNUMRNUACLMJQ-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.57
Rot. Bonds6

About 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (PubChem CID 19881120) has the molecular formula C20H26BrN5OS and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
PubChem CID19881120
Molecular FormulaC20H26BrN5OS
Molecular Weight464.43 g/mol
Exact Mass463.10
IUPAC Name2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESO=C1CCCc2sc(Br)cc2N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26BrN5OS/c21-18-15-16-17(28-18)5-3-6-19(27)26(16)10-2-1-9-24-11-13-25(14-12-24)20-22-7-4-8-23-20/h4,7-8,15H,1-3,5-6,9-14H2
InChIKeyXHNUMRNUACLMJQ-UHFFFAOYSA-N
XLogP3.57
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 19881106
2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid
CID 19881078
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 67792354
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
CID 19881101
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 14156373
ethanol;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 67603403
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The IUPAC name of 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (CID 19881120) is 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.
What is the SMILES notation for 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The canonical SMILES for 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is O=C1CCCc2sc(Br)cc2N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The InChIKey is XHNUMRNUACLMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5OS/c21-18-15-16-17(28-18)5-3-6-19(27)26(16)10-2-1-9-24-11-13-25(14-12-24)20-22-7-4-8-23-20/h4,7-8,15H,1-3,5-6,9-14H2.
What are the key properties of 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one has a molecular weight of 464.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is sourced from PubChem (CID 19881120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).