N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide

C20H26ClFN4O2S — CID 96535025

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide
SMILESCO[C@@H](C)c1nc(CN2CCCN(CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cs1
InChIInChI=1S/C20H26ClFN4O2S/c1-14(28-2)20-24-16(13-29-20)11-25-6-3-7-26(9-8-25)12-19(27)23-15-4-5-18(22)17(21)10-15/h4-5,10,13-14H,3,6-9,11-12H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyHZPDTJDQJSVMKC-AWEZNQCLSA-N
MW440.97 g/mol
LogP3.79
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 96535025) has the molecular formula C20H26ClFN4O2S and a molecular weight of 440.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID96535025
Molecular FormulaC20H26ClFN4O2S
Molecular Weight440.97 g/mol
Exact Mass440.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide
SMILESCO[C@@H](C)c1nc(CN2CCCN(CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cs1
InChIInChI=1S/C20H26ClFN4O2S/c1-14(28-2)20-24-16(13-29-20)11-25-6-3-7-26(9-8-25)12-19(27)23-15-4-5-18(22)17(21)10-15/h4-5,10,13-14H,3,6-9,11-12H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyHZPDTJDQJSVMKC-AWEZNQCLSA-N
XLogP3.79
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide with MolForge

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 8904218
N-(3-chloro-4-fluorophenyl)-2-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 166602128
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22195453
N-(3-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 981650
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195442
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9131080
N-(3-chloro-4-fluorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60642472
N-(1,3-benzodioxol-5-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 30741112
imidazo[1,2-a]pyridin-6-yl-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 96535101
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907508
N-(3-chloro-4-fluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 52683910
2-[(1S)-1-methoxyethyl]-4-(piperazin-1-ylmethyl)-1,3-thiazole
CID 95789668

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide (CID 96535025) is N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide is CO[C@@H](C)c1nc(CN2CCCN(CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cs1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is HZPDTJDQJSVMKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26ClFN4O2S/c1-14(28-2)20-24-16(13-29-20)11-25-6-3-7-26(9-8-25)12-19(27)23-15-4-5-18(22)17(21)10-15/h4-5,10,13-14H,3,6-9,11-12H2,1-2H3,(H,23,27)/t14-/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 440.97 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[4-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 96535025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).