(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone

C19H23FN4O3S2 — CID 118013321

IUPAC(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)s3)C2)nc1
InChIInChI=1S/C19H23FN4O3S2/c1-13-10-21-19(22-11-13)23-6-7-24(15(12-23)16-2-3-17(20)28-16)18(25)14-4-8-29(26,27)9-5-14/h2-3,10-11,14-15H,4-9,12H2,1H3
InChIKeyUDULSVDSWQVTQH-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.20
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 118013321) has the molecular formula C19H23FN4O3S2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID118013321
Molecular FormulaC19H23FN4O3S2
Molecular Weight438.55 g/mol
Exact Mass438.12
IUPAC Name(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)s3)C2)nc1
InChIInChI=1S/C19H23FN4O3S2/c1-13-10-21-19(22-11-13)23-6-7-24(15(12-23)16-2-3-17(20)28-16)18(25)14-4-8-29(26,27)9-5-14/h2-3,10-11,14-15H,4-9,12H2,1H3
InChIKeyUDULSVDSWQVTQH-UHFFFAOYSA-N
XLogP2.20
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 118013321) is (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1cnc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccc(F)s3)C2)nc1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is UDULSVDSWQVTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S2/c1-13-10-21-19(22-11-13)23-6-7-24(15(12-23)16-2-3-17(20)28-16)18(25)14-4-8-29(26,27)9-5-14/h2-3,10-11,14-15H,4-9,12H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 438.55 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(5-fluorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 118013321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).