1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one

C20H30N2O3S — CID 118738466

IUPAC1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCCCC(O)CN1CC(C)(C)CN(C(=O)c2ccc(SC)cc2)CC1=O
InChIInChI=1S/C20H30N2O3S/c1-5-6-16(23)11-21-13-20(2,3)14-22(12-18(21)24)19(25)15-7-9-17(26-4)10-8-15/h7-10,16,23H,5-6,11-14H2,1-4H3
InChIKeyJIGVBHCKVZBZBZ-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.88
Rot. Bonds6

About 1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one

1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (PubChem CID 118738466) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
PubChem CID118738466
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one
SMILESCCCC(O)CN1CC(C)(C)CN(C(=O)c2ccc(SC)cc2)CC1=O
InChIInChI=1S/C20H30N2O3S/c1-5-6-16(23)11-21-13-20(2,3)14-22(12-18(21)24)19(25)15-7-9-17(26-4)10-8-15/h7-10,16,23H,5-6,11-14H2,1-4H3
InChIKeyJIGVBHCKVZBZBZ-UHFFFAOYSA-N
XLogP2.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one (CID 118738466) is 1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is CCCC(O)CN1CC(C)(C)CN(C(=O)c2ccc(SC)cc2)CC1=O.
What is the InChIKey of 1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is JIGVBHCKVZBZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-5-6-16(23)11-21-13-20(2,3)14-22(12-18(21)24)19(25)15-7-9-17(26-4)10-8-15/h7-10,16,23H,5-6,11-14H2,1-4H3.
What are the key properties of 1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one?
1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 378.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypentyl)-6,6-dimethyl-4-(4-methylsulfanylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).