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

C22H31N5OS — CID 19881106

IUPAC2-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCCc1cc2c(s1)CCCC(=O)N2CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H31N5OS/c1-2-18-17-19-20(29-18)7-5-8-21(28)27(19)12-4-3-11-25-13-15-26(16-14-25)22-23-9-6-10-24-22/h6,9-10,17H,2-5,7-8,11-16H2,1H3
InChIKeyZYKMUYYDFLUVDL-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.37
Rot. Bonds7

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

2-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (PubChem CID 19881106) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name2-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
PubChem CID19881106
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name2-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCCc1cc2c(s1)CCCC(=O)N2CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H31N5OS/c1-2-18-17-19-20(29-18)7-5-8-21(28)27(19)12-4-3-11-25-13-15-26(16-14-25)22-23-9-6-10-24-22/h6,9-10,17H,2-5,7-8,11-16H2,1H3
InChIKeyZYKMUYYDFLUVDL-UHFFFAOYSA-N
XLogP3.37
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 19881120
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
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 67792354
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
(E)-but-2-enedioic acid;2-propyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 67755572
ethanol;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 67603403
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 14156373
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
(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
2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one
CID 14856172

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-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-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (CID 19881106) is 2-ethyl-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-ethyl-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-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is CCc1cc2c(s1)CCCC(=O)N2CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The InChIKey is ZYKMUYYDFLUVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-2-18-17-19-20(29-18)7-5-8-21(28)27(19)12-4-3-11-25-13-15-26(16-14-25)22-23-9-6-10-24-22/h6,9-10,17H,2-5,7-8,11-16H2,1H3.
What are the key properties of 2-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
2-ethyl-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 413.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-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 19881106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).