[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone

C18H19N5OS — CID 70777309

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1
InChIInChI=1S/C18H19N5OS/c1-2-16-19-11-13(12-20-16)17(24)22-7-9-23(10-8-22)18-21-14-5-3-4-6-15(14)25-18/h3-6,11-12H,2,7-10H2,1H3
InChIKeyGIKOLTCPAFQVJM-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.61
Rot. Bonds3

About [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone (PubChem CID 70777309) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
PubChem CID70777309
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1
InChIInChI=1S/C18H19N5OS/c1-2-16-19-11-13(12-20-16)17(24)22-7-9-23(10-8-22)18-21-14-5-3-4-6-15(14)25-18/h3-6,11-12H,2,7-10H2,1H3
InChIKeyGIKOLTCPAFQVJM-UHFFFAOYSA-N
XLogP2.61
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
CID 70707884
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 70781900
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,1,3-benzoxadiazol-5-yl)methanone
CID 70706577
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 72849189
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone
CID 145404836
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108756308
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone (CID 70777309) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone is CCc1ncc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
The InChIKey is GIKOLTCPAFQVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-2-16-19-11-13(12-20-16)17(24)22-7-9-23(10-8-22)18-21-14-5-3-4-6-15(14)25-18/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone has a molecular weight of 353.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70777309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).