7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H17N5O4S2 — CID 46656294

IUPAC7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C20H17N5O4S2/c26-18-11-14(21-20-24(18)7-8-30-20)12-22-3-5-23(6-4-22)19(27)17-10-13-9-15(25(28)29)1-2-16(13)31-17/h1-2,7-11H,3-6,12H2
InChIKeyWWLGGHYTSFXHFT-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.84
Rot. Bonds4

About 7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46656294) has the molecular formula C20H17N5O4S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46656294
Molecular FormulaC20H17N5O4S2
Molecular Weight455.52 g/mol
Exact Mass455.07
IUPAC Name7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C20H17N5O4S2/c26-18-11-14(21-20-24(18)7-8-30-20)12-22-3-5-23(6-4-22)19(27)17-10-13-9-15(25(28)29)1-2-16(13)31-17/h1-2,7-11H,3-6,12H2
InChIKeyWWLGGHYTSFXHFT-UHFFFAOYSA-N
XLogP2.84
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112800794
4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile
CID 46656447
7-[[4-(3-hydroxynaphthalene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46666805
7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656405
7-[[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51313958
7-[[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55440289
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60523910
7-[[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51257557
7-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60563539
7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55685953
7-[[4-(7-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46452939

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46656294) is 7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WWLGGHYTSFXHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S2/c26-18-11-14(21-20-24(18)7-8-30-20)12-22-3-5-23(6-4-22)19(27)17-10-13-9-15(25(28)29)1-2-16(13)31-17/h1-2,7-11H,3-6,12H2.
What are the key properties of 7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 455.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46656294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).