[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone

C18H19N5O2S — CID 166471741

IUPAC[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone
SMILESCCSc1ncc(C(=O)N2CCN(c3nc4ccccc4o3)CC2)cn1
InChIInChI=1S/C18H19N5O2S/c1-2-26-17-19-11-13(12-20-17)16(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
InChIKeyKCOMMETYBOWGBV-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.69
Rot. Bonds4

About [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone

[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone (PubChem CID 166471741) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone
PubChem CID166471741
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone
SMILESCCSc1ncc(C(=O)N2CCN(c3nc4ccccc4o3)CC2)cn1
InChIInChI=1S/C18H19N5O2S/c1-2-26-17-19-11-13(12-20-17)16(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
InChIKeyKCOMMETYBOWGBV-UHFFFAOYSA-N
XLogP2.69
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 157012907
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 77088988
2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
CID 11992420
(2-amino-5-methyl-1H-imidazol-4-yl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone
CID 166613008
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 171357656
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 131899516
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(pyrrolidin-3-ylmethyl)-3-pyridinyl]methanone
CID 166624061
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone (CID 166471741) is [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone is CCSc1ncc(C(=O)N2CCN(c3nc4ccccc4o3)CC2)cn1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone?
The InChIKey is KCOMMETYBOWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-2-26-17-19-11-13(12-20-17)16(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-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone?
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone has a molecular weight of 369.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone is sourced from PubChem (CID 166471741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).