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

C19H25N5O3S2 — CID 19881143

IUPAC1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2S(=O)(=O)CCN1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25N5O3S2/c25-17-16-4-14-28-18(16)29(26,27)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
InChIKeyFHHKTMRHFKNSJN-UHFFFAOYSA-N
MW435.58 g/mol
LogP1.37
Rot. Bonds6

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

1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 19881143) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID19881143
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC Name1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2S(=O)(=O)CCN1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25N5O3S2/c25-17-16-4-14-28-18(16)29(26,27)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
InChIKeyFHHKTMRHFKNSJN-UHFFFAOYSA-N
XLogP1.37
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
CID 19881101
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[2,3-d]pyridazin-7-one
CID 15718352
5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
CID 19023463
(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-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
CID 19023370
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
2-methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-thiazolidin-4-one
CID 14856172
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 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) is 1,1-dioxo-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 1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is O=C1c2ccsc2S(=O)(=O)CCN1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is FHHKTMRHFKNSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S2/c25-17-16-4-14-28-18(16)29(26,27)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 1,1-dioxo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
1,1-dioxo-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 435.58 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-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 19881143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).