1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

C19H28N2O2S — CID 110806065

IUPAC1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2ccc(SC(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O2S/c1-4-6-18(22)20-11-5-12-21(14-13-20)19(23)16-7-9-17(10-8-16)24-15(2)3/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyBUQDCYUIVMMPDY-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.66
Rot. Bonds5

About 1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110806065) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110806065
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2ccc(SC(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O2S/c1-4-6-18(22)20-11-5-12-21(14-13-20)19(23)16-7-9-17(10-8-16)24-15(2)3/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyBUQDCYUIVMMPDY-UHFFFAOYSA-N
XLogP3.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800909
3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110804003
(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816823
2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800282
N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide
CID 110812714
1-[4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800028
2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110801488
1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800070
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55825618
[4-(furan-2-carbonyl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55833595
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 110806065) is 1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)c2ccc(SC(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is BUQDCYUIVMMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-4-6-18(22)20-11-5-12-21(14-13-20)19(23)16-7-9-17(10-8-16)24-15(2)3/h7-10,15H,4-6,11-14H2,1-3H3.
What are the key properties of 1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 348.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110806065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).