4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide

C23H25FN4O2S — CID 37443565

IUPAC4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(CCCCc1nc2ccccc2s1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN4O2S/c24-17-9-11-18(12-10-17)25-23(30)28-15-13-27(14-16-28)22(29)8-4-3-7-21-26-19-5-1-2-6-20(19)31-21/h1-2,5-6,9-12H,3-4,7-8,13-16H2,(H,25,30)
InChIKeyCNURGVRVYUWGNO-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.52
Rot. Bonds6

About 4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide

4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 37443565) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID37443565
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(CCCCc1nc2ccccc2s1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN4O2S/c24-17-9-11-18(12-10-17)25-23(30)28-15-13-27(14-16-28)22(29)8-4-3-7-21-26-19-5-1-2-6-20(19)31-21/h1-2,5-6,9-12H,3-4,7-8,13-16H2,(H,25,30)
InChIKeyCNURGVRVYUWGNO-UHFFFAOYSA-N
XLogP4.52
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
5-(1,3-benzothiazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 34441872
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 31792498
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 134045139
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 37443565) is 4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide is O=C(CCCCc1nc2ccccc2s1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is CNURGVRVYUWGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c24-17-9-11-18(12-10-17)25-23(30)28-15-13-27(14-16-28)22(29)8-4-3-7-21-26-19-5-1-2-6-20(19)31-21/h1-2,5-6,9-12H,3-4,7-8,13-16H2,(H,25,30).
What are the key properties of 4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 37443565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).