(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

C25H28N4O2S — CID 92587074

IUPAC(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2cnc(C)cn2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C25H28N4O2S/c1-3-10-28-11-12-29(25(31)22-16-26-18(2)15-27-22)17-21(24(28)30)14-19-6-8-20(9-7-19)23-5-4-13-32-23/h4-9,13,15-16,21H,3,10-12,14,17H2,1-2H3/t21-/m0/s1
InChIKeyQYOOFVQASVHHAC-NRFANRHFSA-N
MW448.59 g/mol
LogP4.07
Rot. Bonds6

About (6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92587074) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92587074
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2cnc(C)cn2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C25H28N4O2S/c1-3-10-28-11-12-29(25(31)22-16-26-18(2)15-27-22)17-21(24(28)30)14-19-6-8-20(9-7-19)23-5-4-13-32-23/h4-9,13,15-16,21H,3,10-12,14,17H2,1-2H3/t21-/m0/s1
InChIKeyQYOOFVQASVHHAC-NRFANRHFSA-N
XLogP4.07
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92587074) is (6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2cnc(C)cn2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O.
What is the InChIKey of (6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is QYOOFVQASVHHAC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-3-10-28-11-12-29(25(31)22-16-26-18(2)15-27-22)17-21(24(28)30)14-19-6-8-20(9-7-19)23-5-4-13-32-23/h4-9,13,15-16,21H,3,10-12,14,17H2,1-2H3/t21-/m0/s1.
What are the key properties of (6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 448.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92587074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).