(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide

C21H23FN4OS — CID 9390358

IUPAC(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccccc1F)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H23FN4OS/c1-15(21(27)24-17-7-3-2-6-16(17)22)26-12-10-25(11-13-26)14-20-23-18-8-4-5-9-19(18)28-20/h2-9,15H,10-14H2,1H3,(H,24,27)/t15-/m1/s1
InChIKeyDDIYXJCXZUPRCB-OAHLLOKOSA-N
MW398.51 g/mol
LogP3.58
Rot. Bonds5

About (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide

(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 9390358) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
PubChem CID9390358
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccccc1F)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H23FN4OS/c1-15(21(27)24-17-7-3-2-6-16(17)22)26-12-10-25(11-13-26)14-20-23-18-8-4-5-9-19(18)28-20/h2-9,15H,10-14H2,1H3,(H,24,27)/t15-/m1/s1
InChIKeyDDIYXJCXZUPRCB-OAHLLOKOSA-N
XLogP3.58
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide
CID 9390965
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9390444
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318484
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9378088
(2R)-N-(2-fluorophenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]propanamide
CID 30724639
N-(2-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 51168075
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 8721161
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693613
(2S)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 30736259
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
N-(2-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetamide
CID 9391097

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide (CID 9390358) is (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide is C[C@H](C(=O)Nc1ccccc1F)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is DDIYXJCXZUPRCB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-15(21(27)24-17-7-3-2-6-16(17)22)26-12-10-25(11-13-26)14-20-23-18-8-4-5-9-19(18)28-20/h2-9,15H,10-14H2,1H3,(H,24,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide?
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 398.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 9390358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).