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

C21H25N5O3S — CID 53171551

IUPAC(1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)c2cc(C)n(C)n2)CC1
InChIInChI=1S/C21H25N5O3S/c1-15-14-18(22-24(15)3)21(27)26-11-7-10-25(12-13-26)20-16(2)19(30(28,29)23-20)17-8-5-4-6-9-17/h4-6,8-9,14H,7,10-13H2,1-3H3
InChIKeyGHBJNERZYLPSKT-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.05
Rot. Bonds2

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

(1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 53171551) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID53171551
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name(1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)c2cc(C)n(C)n2)CC1
InChIInChI=1S/C21H25N5O3S/c1-15-14-18(22-24(15)3)21(27)26-11-7-10-25(12-13-26)20-16(2)19(30(28,29)23-20)17-8-5-4-6-9-17/h4-6,8-9,14H,7,10-13H2,1-3H3
InChIKeyGHBJNERZYLPSKT-UHFFFAOYSA-N
XLogP2.05
TPSA87.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 53171716
N-cyclohexyl-4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepane-1-carboxamide
CID 53187132
(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
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138384993
(1,5-dimethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 139598620
[4-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 53171714
4-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
CID 53187128
(1,5-dimethylpyrazol-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44757097
[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138808982
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
(1,5-dimethylpyrazol-3-yl)-[4-(1-phenoxypropan-2-yl)-1,4-diazepan-1-yl]methanone
CID 138808079

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (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) is (1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone is CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)c2cc(C)n(C)n2)CC1.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GHBJNERZYLPSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-15-14-18(22-24(15)3)21(27)26-11-7-10-25(12-13-26)20-16(2)19(30(28,29)23-20)17-8-5-4-6-9-17/h4-6,8-9,14H,7,10-13H2,1-3H3.
What are the key properties of (1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone?
(1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 427.53 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-3-yl)-[4-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53171551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).