N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

C22H21FN4O3S — CID 71840251

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1csc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H21FN4O3S/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-25-18(13-31-22)21(28)24-12-15-1-6-19-20(11-15)30-14-29-19/h1-6,11,13H,7-10,12,14H2,(H,24,28)
InChIKeyHSIJHTKPPQOHDU-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.27
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 71840251) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID71840251
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1csc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H21FN4O3S/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-25-18(13-31-22)21(28)24-12-15-1-6-19-20(11-15)30-14-29-19/h1-6,11,13H,7-10,12,14H2,(H,24,28)
InChIKeyHSIJHTKPPQOHDU-UHFFFAOYSA-N
XLogP3.27
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945485
N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 24954092
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 56944680
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59332297
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59332395
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70692365
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 71818432
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71818577
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
CID 1096807
N-(4-methoxybenzyl)-1-({2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}carbonyl)piperidine-4-carboxamide
CID 1096818
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(4-fluoro-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205754

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide (CID 71840251) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1csc(N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is HSIJHTKPPQOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-25-18(13-31-22)21(28)24-12-15-1-6-19-20(11-15)30-14-29-19/h1-6,11,13H,7-10,12,14H2,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71840251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).