azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone

C20H30N4OS — CID 23611556

IUPACazepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCCCc1c(C)nn(-c2nc(C)c(C(=O)N3CCCCCC3)s2)c1C
InChIInChI=1S/C20H30N4OS/c1-5-6-11-17-14(2)22-24(16(17)4)20-21-15(3)18(26-20)19(25)23-12-9-7-8-10-13-23/h5-13H2,1-4H3
InChIKeyVKAGCNOWBSLFBQ-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.61
Rot. Bonds5

About azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone

azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 23611556) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID23611556
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Nameazepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCCCc1c(C)nn(-c2nc(C)c(C(=O)N3CCCCCC3)s2)c1C
InChIInChI=1S/C20H30N4OS/c1-5-6-11-17-14(2)22-24(16(17)4)20-21-15(3)18(26-20)19(25)23-12-9-7-8-10-13-23/h5-13H2,1-4H3
InChIKeyVKAGCNOWBSLFBQ-UHFFFAOYSA-N
XLogP4.61
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 23611556) is azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone is CCCCc1c(C)nn(-c2nc(C)c(C(=O)N3CCCCCC3)s2)c1C.
What is the InChIKey of azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is VKAGCNOWBSLFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-5-6-11-17-14(2)22-24(16(17)4)20-21-15(3)18(26-20)19(25)23-12-9-7-8-10-13-23/h5-13H2,1-4H3.
What are the key properties of azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone?
azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 374.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(4-butyl-3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 23611556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).