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

C19H25N5OS2 — CID 19881076

IUPAC4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25N5OS2/c25-17-16-4-14-26-18(16)27-15-13-23(17)8-2-1-7-22-9-11-24(12-10-22)19-20-5-3-6-21-19/h3-6,14H,1-2,7-13,15H2
InChIKeyMDMBKVIOPFWOME-UHFFFAOYSA-N
MW403.58 g/mol
LogP2.69
Rot. Bonds6

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

4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 19881076) has the molecular formula C19H25N5OS2 and a molecular weight of 403.58 g/mol. Its IUPAC name is 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID19881076
Molecular FormulaC19H25N5OS2
Molecular Weight403.58 g/mol
Exact Mass403.15
IUPAC Name4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25N5OS2/c25-17-16-4-14-26-18(16)27-15-13-23(17)8-2-1-7-22-9-11-24(12-10-22)19-20-5-3-6-21-19/h3-6,14H,1-2,7-13,15H2
InChIKeyMDMBKVIOPFWOME-UHFFFAOYSA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 19881076) is 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 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is O=C1c2ccsc2SCCN1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is MDMBKVIOPFWOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS2/c25-17-16-4-14-26-18(16)27-15-13-23(17)8-2-1-7-22-9-11-24(12-10-22)19-20-5-3-6-21-19/h3-6,14H,1-2,7-13,15H2.
What are the key properties of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
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 403.58 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 19881076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).