(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H27N5O3S — CID 46260030

IUPAC(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)/C(=O)N=C2SC(N3CCCCC3)=NN2/1
InChIInChI=1S/C26H27N5O3S/c1-2-33-22-16-19(11-12-21(22)34-17-18-9-5-3-6-10-18)15-20-23(27)31-25(28-24(20)32)35-26(29-31)30-13-7-4-8-14-30/h3,5-6,9-12,15-16,27H,2,4,7-8,13-14,17H2,1H3/b20-15+,27-23-
InChIKeyUJUPLRWSMVYWHZ-AKLKSFOWSA-N
MW489.60 g/mol
LogP4.73
Rot. Bonds6

About (6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46260030) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is (6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46260030
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)/C(=O)N=C2SC(N3CCCCC3)=NN2/1
InChIInChI=1S/C26H27N5O3S/c1-2-33-22-16-19(11-12-21(22)34-17-18-9-5-3-6-10-18)15-20-23(27)31-25(28-24(20)32)35-26(29-31)30-13-7-4-8-14-30/h3,5-6,9-12,15-16,27H,2,4,7-8,13-14,17H2,1H3/b20-15+,27-23-
InChIKeyUJUPLRWSMVYWHZ-AKLKSFOWSA-N
XLogP4.73
TPSA90.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1386007
(6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6286155
(6Z)-6-[(4-ethylphenyl)methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51669081
(5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045289
(6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 92913982
(6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6253917
(6Z)-2-cyclohexyl-6-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6053991
5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4680398
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259915
(6Z)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46252215
6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3801397
(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259936

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46260030) is (6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)/C(=O)N=C2SC(N3CCCCC3)=NN2/1.
What is the InChIKey of (6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is UJUPLRWSMVYWHZ-AKLKSFOWSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-2-33-22-16-19(11-12-21(22)34-17-18-9-5-3-6-10-18)15-20-23(27)31-25(28-24(20)32)35-26(29-31)30-13-7-4-8-14-30/h3,5-6,9-12,15-16,27H,2,4,7-8,13-14,17H2,1H3/b20-15+,27-23-.
What are the key properties of (6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 489.60 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46260030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).