[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone

C20H24N4O2S — CID 9225909

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C(C)C)c1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H24N4O2S/c1-13(2)19-18(14(3)22-26-19)20(25)24-10-8-23(9-11-24)12-17-21-15-6-4-5-7-16(15)27-17/h4-7,13H,8-12H2,1-3H3
InChIKeyKNLDUUNIIHYVEC-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.67
Rot. Bonds4

About [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone (PubChem CID 9225909) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
PubChem CID9225909
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C(C)C)c1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H24N4O2S/c1-13(2)19-18(14(3)22-26-19)20(25)24-10-8-23(9-11-24)12-17-21-15-6-4-5-7-16(15)27-17/h4-7,13H,8-12H2,1-3H3
InChIKeyKNLDUUNIIHYVEC-UHFFFAOYSA-N
XLogP3.67
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 9238002
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 56809888
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 87044934
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122159174
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166165
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 92515986
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 9429445
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51206243

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone (CID 9225909) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone is Cc1noc(C(C)C)c1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The InChIKey is KNLDUUNIIHYVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-13(2)19-18(14(3)22-26-19)20(25)24-10-8-23(9-11-24)12-17-21-15-6-4-5-7-16(15)27-17/h4-7,13H,8-12H2,1-3H3.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone has a molecular weight of 384.51 g/mol, XLogP of 3.67, 4 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-ylmethyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 9225909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).