2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide

C21H21FN4O2S — CID 108766099

IUPAC2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
SMILESCN1CCN(C(=O)c2ccc3nc(NC(=O)Cc4ccc(F)cc4)sc3c2)CC1
InChIInChI=1S/C21H21FN4O2S/c1-25-8-10-26(11-9-25)20(28)15-4-7-17-18(13-15)29-21(23-17)24-19(27)12-14-2-5-16(22)6-3-14/h2-7,13H,8-12H2,1H3,(H,23,24,27)
InChIKeyAQOAPVWEANLNKR-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.00
Rot. Bonds4

About 2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide

2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 108766099) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID108766099
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
SMILESCN1CCN(C(=O)c2ccc3nc(NC(=O)Cc4ccc(F)cc4)sc3c2)CC1
InChIInChI=1S/C21H21FN4O2S/c1-25-8-10-26(11-9-25)20(28)15-4-7-17-18(13-15)29-21(23-17)24-19(27)12-14-2-5-16(22)6-3-14/h2-7,13H,8-12H2,1H3,(H,23,24,27)
InChIKeyAQOAPVWEANLNKR-UHFFFAOYSA-N
XLogP3.00
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108743866
(E)-3-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766141
1-ethyl-3-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]thiourea
CID 108783383
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079
prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
CID 108743817
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108743869
2-(4-fluorophenyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4047016
4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108742763
(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108743760

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide (CID 108766099) is 2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide is CN1CCN(C(=O)c2ccc3nc(NC(=O)Cc4ccc(F)cc4)sc3c2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is AQOAPVWEANLNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-25-8-10-26(11-9-25)20(28)15-4-7-17-18(13-15)29-21(23-17)24-19(27)12-14-2-5-16(22)6-3-14/h2-7,13H,8-12H2,1H3,(H,23,24,27).
What are the key properties of 2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide?
2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 108766099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).