2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide

C20H23FN6O3S — CID 42098345

IUPAC2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3nc(C)sc3n2)c(F)c1
InChIInChI=1S/C20H23FN6O3S/c1-12-25-27-11-14(24-20(27)31-12)9-23-18(28)8-17-19(29)22-5-6-26(17)10-13-3-4-15(30-2)7-16(13)21/h3-4,7,11,17H,5-6,8-10H2,1-2H3,(H,22,29)(H,23,28)/t17-/m0/s1
InChIKeyFHJSDVXAXJOPIJ-KRWDZBQOSA-N
MW446.51 g/mol
LogP1.25
Rot. Bonds7

About 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide

2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide (PubChem CID 42098345) has the molecular formula C20H23FN6O3S and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide
PubChem CID42098345
Molecular FormulaC20H23FN6O3S
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC Name2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3nc(C)sc3n2)c(F)c1
InChIInChI=1S/C20H23FN6O3S/c1-12-25-27-11-14(24-20(27)31-12)9-23-18(28)8-17-19(29)22-5-6-26(17)10-13-3-4-15(30-2)7-16(13)21/h3-4,7,11,17H,5-6,8-10H2,1-2H3,(H,22,29)(H,23,28)/t17-/m0/s1
InChIKeyFHJSDVXAXJOPIJ-KRWDZBQOSA-N
XLogP1.25
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide
CID 56851921
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide
CID 56899622
N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717662
2-[(2R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
CID 25385501
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]acetamide
CID 24791239
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 45241040
2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
CID 56890384
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 45196801
2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 42393983
4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 45172701
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45198435
(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51909890

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide?
The IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide (CID 42098345) is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide is COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3nc(C)sc3n2)c(F)c1.
What is the InChIKey of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide?
The InChIKey is FHJSDVXAXJOPIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23FN6O3S/c1-12-25-27-11-14(24-20(27)31-12)9-23-18(28)8-17-19(29)22-5-6-26(17)10-13-3-4-15(30-2)7-16(13)21/h3-4,7,11,17H,5-6,8-10H2,1-2H3,(H,22,29)(H,23,28)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide?
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide has a molecular weight of 446.51 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide is sourced from PubChem (CID 42098345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).