[2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone

C17H16N4OS — CID 167743101

IUPAC[2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cnc(-c2ccc3ccsc3c2)nc1)N1CCNCC1
InChIInChI=1S/C17H16N4OS/c22-17(21-6-4-18-5-7-21)14-10-19-16(20-11-14)13-2-1-12-3-8-23-15(12)9-13/h1-3,8-11,18H,4-7H2
InChIKeyPTSZAHLFLJCEGN-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.40
Rot. Bonds2

About [2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone

[2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone (PubChem CID 167743101) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is [2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone
PubChem CID167743101
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name[2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cnc(-c2ccc3ccsc3c2)nc1)N1CCNCC1
InChIInChI=1S/C17H16N4OS/c22-17(21-6-4-18-5-7-21)14-10-19-16(20-11-14)13-2-1-12-3-8-23-15(12)9-13/h1-3,8-11,18H,4-7H2
InChIKeyPTSZAHLFLJCEGN-UHFFFAOYSA-N
XLogP2.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
isoquinolin-6-yl(piperazin-1-yl)methanone
CID 110485113
piperazin-1-yl-(3-thiophen-2-ylphenyl)methanone
CID 39371882
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
[6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 171347880
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
CID 110485142
3,5-bis(piperazine-1-carbonyl)benzoic acid
CID 90342459
ethane;[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-piperazin-1-ylmethanone
CID 143900231
[4-[3-(1,2-oxazol-3-yl)phenyl]phenyl]-piperazin-1-ylmethanone
CID 151156326

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone (CID 167743101) is [2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone is O=C(c1cnc(-c2ccc3ccsc3c2)nc1)N1CCNCC1.
What is the InChIKey of [2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone?
The InChIKey is PTSZAHLFLJCEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(21-6-4-18-5-7-21)14-10-19-16(20-11-14)13-2-1-12-3-8-23-15(12)9-13/h1-3,8-11,18H,4-7H2.
What are the key properties of [2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone?
[2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone has a molecular weight of 324.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzothiophen-6-yl)pyrimidin-5-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 167743101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).