(4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone

C14H20N4OS — CID 110855029

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone
SMILESO=C(C1CCCSC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H20N4OS/c19-13(12-3-1-10-20-11-12)17-6-8-18(9-7-17)14-15-4-2-5-16-14/h2,4-5,12H,1,3,6-11H2
InChIKeyKXKHATQIXNVSTD-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.27
Rot. Bonds2

About (4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone (PubChem CID 110855029) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone
PubChem CID110855029
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone
SMILESO=C(C1CCCSC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H20N4OS/c19-13(12-3-1-10-20-11-12)17-6-8-18(9-7-17)14-15-4-2-5-16-14/h2,4-5,12H,1,3,6-11H2
InChIKeyKXKHATQIXNVSTD-UHFFFAOYSA-N
XLogP1.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone
CID 110854975
piperidin-4-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119827947
(1-methylpyrrolidin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110855027
2,2,2-trifluoro-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344246
2,2-dimethyl-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 47985802
(4-benzylpiperazin-1-yl)-(thian-3-yl)methanone
CID 110853087
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiomorpholin-3-one
CID 110695493
N-cyclohexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146126
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
1-[(3S)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]propan-1-one
CID 97203838
[1-(1-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822

Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone (CID 110855029) is (4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone is O=C(C1CCCSC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone?
The InChIKey is KXKHATQIXNVSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c19-13(12-3-1-10-20-11-12)17-6-8-18(9-7-17)14-15-4-2-5-16-14/h2,4-5,12H,1,3,6-11H2.
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone has a molecular weight of 292.41 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone is sourced from PubChem (CID 110855029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).