(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C17H22N4O2S — CID 58312696

IUPAC(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCN(C)CC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1
InChIInChI=1S/C17H22N4O2S/c1-20(2)10-12-4-3-7-21(11-12)17-18-6-5-13(19-17)8-15-14(22)9-16(23)24-15/h5-6,8,12H,3-4,7,9-11H2,1-2H3/b15-8-
InChIKeyLXVLJDQDYSUVRO-NVNXTCNLSA-N
MW346.46 g/mol
LogP1.83
Rot. Bonds4

About (5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312696) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID58312696
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCN(C)CC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1
InChIInChI=1S/C17H22N4O2S/c1-20(2)10-12-4-3-7-21(11-12)17-18-6-5-13(19-17)8-15-14(22)9-16(23)24-15/h5-6,8,12H,3-4,7,9-11H2,1-2H3/b15-8-
InChIKeyLXVLJDQDYSUVRO-NVNXTCNLSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312696) is (5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CN(C)CC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.
What is the InChIKey of (5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is LXVLJDQDYSUVRO-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-20(2)10-12-4-3-7-21(11-12)17-18-6-5-13(19-17)8-15-14(22)9-16(23)24-15/h5-6,8,12H,3-4,7,9-11H2,1-2H3/b15-8-.
What are the key properties of (5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 346.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).