N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide

C19H23N5O2S — CID 3779987

IUPACN-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)CSc2ncccn2)CC1)Nc1ccccc1
InChIInChI=1S/C19H23N5O2S/c25-17(22-16-6-2-1-3-7-16)14-23-10-5-11-24(13-12-23)18(26)15-27-19-20-8-4-9-21-19/h1-4,6-9H,5,10-15H2,(H,22,25)
InChIKeyXGUNNXHGAFUYIL-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.74
Rot. Bonds6

About N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide

N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 3779987) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide
PubChem CID3779987
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)CSc2ncccn2)CC1)Nc1ccccc1
InChIInChI=1S/C19H23N5O2S/c25-17(22-16-6-2-1-3-7-16)14-23-10-5-11-24(13-12-23)18(26)15-27-19-20-8-4-9-21-19/h1-4,6-9H,5,10-15H2,(H,22,25)
InChIKeyXGUNNXHGAFUYIL-UHFFFAOYSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5165846
2-[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 31152252
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-phenylacetamide
CID 31149436
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide
CID 74229259
2-[4-(4-oxo-4-phenylbutanoyl)piperazin-1-yl]-N-phenylacetamide
CID 34435067
2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide
CID 31348719
2-[4-(4-methylpentanoyl)piperazin-1-yl]-N-phenylacetamide
CID 37280943
2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 60503858
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 31150970
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-N-phenylacetamide
CID 39075960

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide (CID 3779987) is N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(C(=O)CSc2ncccn2)CC1)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is XGUNNXHGAFUYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c25-17(22-16-6-2-1-3-7-16)14-23-10-5-11-24(13-12-23)18(26)15-27-19-20-8-4-9-21-19/h1-4,6-9H,5,10-15H2,(H,22,25).
What are the key properties of N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide?
N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 385.49 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3779987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).