7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C19H24BrN5OS2 — CID 19881101

IUPAC7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2cc(Br)sc2SCCN1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H24BrN5OS2/c20-16-14-15-17(26)24(12-13-27-18(15)28-16)7-2-1-6-23-8-10-25(11-9-23)19-21-4-3-5-22-19/h3-5,14H,1-2,6-13H2
InChIKeyKTAPSXHRJPQRGG-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.45
Rot. Bonds6

About 7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 19881101) has the molecular formula C19H24BrN5OS2 and a molecular weight of 482.47 g/mol. Its IUPAC name is 7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID19881101
Molecular FormulaC19H24BrN5OS2
Molecular Weight482.47 g/mol
Exact Mass481.06
IUPAC Name7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2cc(Br)sc2SCCN1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H24BrN5OS2/c20-16-14-15-17(26)24(12-13-27-18(15)28-16)7-2-1-6-23-8-10-25(11-9-23)19-21-4-3-5-22-19/h3-5,14H,1-2,6-13H2
InChIKeyKTAPSXHRJPQRGG-UHFFFAOYSA-N
XLogP3.45
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
CID 67755371
1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
CID 19881143
2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 19881120
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
but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 67755556
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
4-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
CID 19881077
5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
CID 19023463
3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327916
(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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 19881101) is 7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is O=C1c2cc(Br)sc2SCCN1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is KTAPSXHRJPQRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5OS2/c20-16-14-15-17(26)24(12-13-27-18(15)28-16)7-2-1-6-23-8-10-25(11-9-23)19-21-4-3-5-22-19/h3-5,14H,1-2,6-13H2.
What are the key properties of 7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 482.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 19881101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).