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

C21H25FN4O3S2 — CID 118013330

IUPAC[4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)CC1c1ccc(F)s1
InChIInChI=1S/C21H25FN4O3S2/c22-19-4-3-18(30-19)17-13-25(21-23-11-16(12-24-21)14-1-2-14)7-8-26(17)20(27)15-5-9-31(28,29)10-6-15/h3-4,11-12,14-15,17H,1-2,5-10,13H2
InChIKeyLIBYGAWGFKHQSC-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.77
Rot. Bonds4

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

[4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013330) has the molecular formula C21H25FN4O3S2 and a molecular weight of 464.59 g/mol. Its IUPAC name is [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013330
Molecular FormulaC21H25FN4O3S2
Molecular Weight464.59 g/mol
Exact Mass464.14
IUPAC Name[4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)CC1c1ccc(F)s1
InChIInChI=1S/C21H25FN4O3S2/c22-19-4-3-18(30-19)17-13-25(21-23-11-16(12-24-21)14-1-2-14)7-8-26(17)20(27)15-5-9-31(28,29)10-6-15/h3-4,11-12,14-15,17H,1-2,5-10,13H2
InChIKeyLIBYGAWGFKHQSC-UHFFFAOYSA-N
XLogP2.77
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013330) is [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)CC1c1ccc(F)s1.
What is the InChIKey of [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is LIBYGAWGFKHQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S2/c22-19-4-3-18(30-19)17-13-25(21-23-11-16(12-24-21)14-1-2-14)7-8-26(17)20(27)15-5-9-31(28,29)10-6-15/h3-4,11-12,14-15,17H,1-2,5-10,13H2.
What are the key properties of [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 464.59 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).