N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide

C22H25FN4O3S — CID 134145675

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1cc2nc(NC(=O)CN3CCN(Cc4ccc(F)cc4)CC3)sc2cc1OC
InChIInChI=1S/C22H25FN4O3S/c1-29-18-11-17-20(12-19(18)30-2)31-22(24-17)25-21(28)14-27-9-7-26(8-10-27)13-15-3-5-16(23)6-4-15/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,25,28)
InChIKeyFLRCPYHCKKZOHI-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.21
Rot. Bonds7

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 134145675) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID134145675
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1cc2nc(NC(=O)CN3CCN(Cc4ccc(F)cc4)CC3)sc2cc1OC
InChIInChI=1S/C22H25FN4O3S/c1-29-18-11-17-20(12-19(18)30-2)31-22(24-17)25-21(28)14-27-9-7-26(8-10-27)13-15-3-5-16(23)6-4-15/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,25,28)
InChIKeyFLRCPYHCKKZOHI-UHFFFAOYSA-N
XLogP3.21
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(6,7-Dihydro[1,4]dioxino[2,3-f]benzothiazol-2-yl)-1-(methylsulfonyl)-2-piperidinecarboxamide
CID 25881665
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 662484
N-[6-[4-fluoro-3-[(3-methylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735079
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 44086933
N-(benzo[d][1,3]dioxol-5-yl)-1-(benzo[d]thiazol-2-yl)piperidine-3-carboxamide
CID 656056
N-(6,7-dihydro-[1,4]dioxino[2',3':4,5]benzo[1,2-d]thiazol-2-yl)cyclohexanecarboxamide
CID 2330217
6-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole
CID 3236538
2-(4-Phenylpiperazin-1-yl)-6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazole
CID 3242329
2-(3,4-dihydroisoquinolin-2(1H)-yl)-6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazole
CID 3244215
6-(4-Phenylpiperazin-1-yl)[1,3]dioxolo[4,5-f][1,3]benzothiazole
CID 3245124
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 4683299
N-(3,4-dimethoxyphenethyl)-1-(6-methoxybenzo[d]thiazol-2-yl)piperidine-3-carboxamide
CID 15992581

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide (CID 134145675) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide is COc1cc2nc(NC(=O)CN3CCN(Cc4ccc(F)cc4)CC3)sc2cc1OC.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is FLRCPYHCKKZOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-29-18-11-17-20(12-19(18)30-2)31-22(24-17)25-21(28)14-27-9-7-26(8-10-27)13-15-3-5-16(23)6-4-15/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,25,28).
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 444.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 134145675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).