1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone

C17H21ClFN3O2S — CID 119938052

IUPAC1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESO=C(CC1CSCCN1)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H21ClFN3O2S/c18-13-2-1-3-14(19)16(13)17(24)22-7-5-21(6-8-22)15(23)10-12-11-25-9-4-20-12/h1-3,12,20H,4-11H2
InChIKeyZSBCUJZMSMSUTC-UHFFFAOYSA-N
MW385.89 g/mol
LogP1.86
Rot. Bonds3

About 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone

1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone (PubChem CID 119938052) has the molecular formula C17H21ClFN3O2S and a molecular weight of 385.89 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
PubChem CID119938052
Molecular FormulaC17H21ClFN3O2S
Molecular Weight385.89 g/mol
Exact Mass385.10
IUPAC Name1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESO=C(CC1CSCCN1)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H21ClFN3O2S/c18-13-2-1-3-14(19)16(13)17(24)22-7-5-21(6-8-22)15(23)10-12-11-25-9-4-20-12/h1-3,12,20H,4-11H2
InChIKeyZSBCUJZMSMSUTC-UHFFFAOYSA-N
XLogP1.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone (CID 119938052) is 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone is O=C(CC1CSCCN1)N1CCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone?
The InChIKey is ZSBCUJZMSMSUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2S/c18-13-2-1-3-14(19)16(13)17(24)22-7-5-21(6-8-22)15(23)10-12-11-25-9-4-20-12/h1-3,12,20H,4-11H2.
What are the key properties of 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone?
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone has a molecular weight of 385.89 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 119938052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).