2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

C22H25N5OS — CID 110252431

IUPAC2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1nc(CC(=O)N2CCN(c3ccccc3)CC(Cc3cnccn3)C2)cs1
InChIInChI=1S/C22H25N5OS/c1-17-25-20(16-29-17)12-22(28)27-10-9-26(21-5-3-2-4-6-21)14-18(15-27)11-19-13-23-7-8-24-19/h2-8,13,16,18H,9-12,14-15H2,1H3
InChIKeyAUCPAUHZDQJOLL-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.99
Rot. Bonds5

About 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110252431) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110252431
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1nc(CC(=O)N2CCN(c3ccccc3)CC(Cc3cnccn3)C2)cs1
InChIInChI=1S/C22H25N5OS/c1-17-25-20(16-29-17)12-22(28)27-10-9-26(21-5-3-2-4-6-21)14-18(15-27)11-19-13-23-7-8-24-19/h2-8,13,16,18H,9-12,14-15H2,1H3
InChIKeyAUCPAUHZDQJOLL-UHFFFAOYSA-N
XLogP2.99
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245622
cyclohexyl-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 110252411
3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 95815511
formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 171324865
1-[3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110113166
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 30778210
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95872428
N-methyl-3-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 45178210
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 51084019
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 94047838
1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 124966703
(6R)-1-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepane-6-carboxamide
CID 124943372

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 110252431) is 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is Cc1nc(CC(=O)N2CCN(c3ccccc3)CC(Cc3cnccn3)C2)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is AUCPAUHZDQJOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-17-25-20(16-29-17)12-22(28)27-10-9-26(21-5-3-2-4-6-21)14-18(15-27)11-19-13-23-7-8-24-19/h2-8,13,16,18H,9-12,14-15H2,1H3.
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 407.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110252431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).