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

C23H23FN4O3S — CID 647439

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23FN4O3S/c24-18-4-2-17(3-5-18)19-14-32-23(26-19)28-9-7-27(8-10-28)13-22(29)25-12-16-1-6-20-21(11-16)31-15-30-20/h1-6,11,14H,7-10,12-13,15H2,(H,25,29)
InChIKeyQHDWUQSEJNCVOQ-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.12
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide (PubChem CID 647439) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
PubChem CID647439
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23FN4O3S/c24-18-4-2-17(3-5-18)19-14-32-23(26-19)28-9-7-27(8-10-28)13-22(29)25-12-16-1-6-20-21(11-16)31-15-30-20/h1-6,11,14H,7-10,12-13,15H2,(H,25,29)
InChIKeyQHDWUQSEJNCVOQ-UHFFFAOYSA-N
XLogP3.12
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 16245514
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
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70692365
4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 142727014
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1085107
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281416
3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acrylamide
CID 1311579
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(4-fluoro-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205754
4-[2-[[2-[[4-(1,3-Benzodioxol-5-yl)-2-thiazolyl]amino]-2-oxoethyl]thio]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester
CID 3239909
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 4147416
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 24816733

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide (CID 647439) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
The InChIKey is QHDWUQSEJNCVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c24-18-4-2-17(3-5-18)19-14-32-23(26-19)28-9-7-27(8-10-28)13-22(29)25-12-16-1-6-20-21(11-16)31-15-30-20/h1-6,11,14H,7-10,12-13,15H2,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide has a molecular weight of 454.53 g/mol, XLogP of 3.12, 6 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-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 647439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).