1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one

C20H27N3O3S — CID 53171544

IUPAC1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccccc3)=C2C)CC1
InChIInChI=1S/C20H27N3O3S/c1-3-4-11-18(24)22-12-8-13-23(15-14-22)20-16(2)19(27(25,26)21-20)17-9-6-5-7-10-17/h5-7,9-10H,3-4,8,11-15H2,1-2H3
InChIKeyQSZFCOGHSUPGGQ-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one

1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 53171544) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID53171544
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccccc3)=C2C)CC1
InChIInChI=1S/C20H27N3O3S/c1-3-4-11-18(24)22-12-8-13-23(15-14-22)20-16(2)19(27(25,26)21-20)17-9-6-5-7-10-17/h5-7,9-10H,3-4,8,11-15H2,1-2H3
InChIKeyQSZFCOGHSUPGGQ-UHFFFAOYSA-N
XLogP2.88
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]pentan-1-one
CID 53171637
3-methyl-1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 53171527
[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 53171716
1-[4-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 53171559
1-[4-[5-(3-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 53171648
(2S)-2-methyl-1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]butan-1-one
CID 95102134
3-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-methyl-5-phenyl-1,2-thiazole 1,1-dioxide
CID 53187194
N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
CID 53187132
(1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53171551
N-(furan-2-ylmethyl)-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
CID 53187100
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
N-butan-2-yl-4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepane-1-carboxamide
CID 53187144

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one (CID 53171544) is 1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccccc3)=C2C)CC1.
What is the InChIKey of 1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is QSZFCOGHSUPGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-3-4-11-18(24)22-12-8-13-23(15-14-22)20-16(2)19(27(25,26)21-20)17-9-6-5-7-10-17/h5-7,9-10H,3-4,8,11-15H2,1-2H3.
What are the key properties of 1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 389.52 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 53171544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).