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

C21H25ClN4O3S2 — CID 118013310

IUPAC[2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)CC1c1ccc(Cl)s1
InChIInChI=1S/C21H25ClN4O3S2/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
InChIKeyHFJJZTJJBMGMOE-UHFFFAOYSA-N
MW481.04 g/mol
LogP3.28
Rot. Bonds4

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

[2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013310) has the molecular formula C21H25ClN4O3S2 and a molecular weight of 481.04 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013310
Molecular FormulaC21H25ClN4O3S2
Molecular Weight481.04 g/mol
Exact Mass480.11
IUPAC Name[2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)CC1c1ccc(Cl)s1
InChIInChI=1S/C21H25ClN4O3S2/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
InChIKeyHFJJZTJJBMGMOE-UHFFFAOYSA-N
XLogP3.28
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013310) is [2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C3CC3)cn2)CC1c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is HFJJZTJJBMGMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S2/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 [2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 481.04 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).