[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone

C17H17F2N5OS — CID 42138594

IUPAC[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)n1
InChIInChI=1S/C17H17F2N5OS/c1-2-24-4-3-13(21-24)16(25)22-5-7-23(8-6-22)17-20-15-12(19)9-11(18)10-14(15)26-17/h3-4,9-10H,2,5-8H2,1H3
InChIKeyBITRANFIWBZLDN-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.75
Rot. Bonds3

About [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone

[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone (PubChem CID 42138594) has the molecular formula C17H17F2N5OS and a molecular weight of 377.42 g/mol. Its IUPAC name is [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
PubChem CID42138594
Molecular FormulaC17H17F2N5OS
Molecular Weight377.42 g/mol
Exact Mass377.11
IUPAC Name[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)n1
InChIInChI=1S/C17H17F2N5OS/c1-2-24-4-3-13(21-24)16(25)22-5-7-23(8-6-22)17-20-15-12(19)9-11(18)10-14(15)26-17/h3-4,9-10H,2,5-8H2,1H3
InChIKeyBITRANFIWBZLDN-UHFFFAOYSA-N
XLogP2.75
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The IUPAC name of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone (CID 42138594) is [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone is CCn1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)n1.
What is the InChIKey of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The InChIKey is BITRANFIWBZLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5OS/c1-2-24-4-3-13(21-24)16(25)22-5-7-23(8-6-22)17-20-15-12(19)9-11(18)10-14(15)26-17/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone has a molecular weight of 377.42 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 42138594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).